38473-89-1

Basic information

• Product Name: 3-BROMO-4-TERT-BUTYLBENZOICACID
• Synonyms: 3-BROMO-4-TERT-BUTYLBENZOICACID;3-Bromo-4-(1,1-dimethylethyl)-benzoic acid;3-BroMo-4-tert-butylbenzoicbacid;3-Bromo-4-(tert-butyl)
• CAS NO: 38473-89-1
• Molecular Formula: C₁₁H₁₃BrO₂
• Molecular Weight: 257.12
• Mol File: 38473-89-1.mol
• Article Data: 5

Chemical Properties

• Boiling Point: 327.7 °C at 760 mmHg
• Flash Point: 152 °C
• Appearance: /
• Density: 1.391g/cm³
• Vapor Pressure: 8.06E-05mmHg at 25°C
• Refractive Index: 1.554
• Storage Temp.: Sealed in dry,Room Temperature
• CAS DataBase Reference: 3-BROMO-4-TERT-BUTYLBENZOICACID(CAS DataBase Reference)
• NIST Chemistry Reference: 3-BROMO-4-TERT-BUTYLBENZOICACID(38473-89-1)
• EPA Substance Registry System: 3-BROMO-4-TERT-BUTYLBENZOICACID(38473-89-1)

Safety Data

• Hazardous Substances Data: 38473-89-1(Hazardous Substances Data)

Usage

General Description

3-Bromo-4-tert-butylbenzoic acid is a chemical compound with the molecular formula C11H13BrO2. It is a white to off-white crystalline solid that is soluble in organic solvents. 3-BROMO-4-TERT-BUTYLBENZOICACID is often used as an intermediate in the synthesis of pharmaceuticals and agrochemicals. It is also used as a building block for the preparation of various compounds for drug discovery and drug development. 3-Bromo-4-tert-butylbenzoic acid is considered to be a potentially hazardous chemical and should be handled with care, following proper safety precautions.

InChI:InChI=1/C11H13BrO2/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,1-3H3,(H,13,14)

Upstream product

• 98-73-7 4-(1,1-dimethylethyl)benzoic acid 

Downstream Products

• 14034-08-3 methyl 3-bromo-4-(tert-butyl)benzoate 
• 103275-21-4 3-bromo-4-(tert-butyl)aniline 
• 88-60-8 2-tert-Butyl-5-methylphenol 
• 98-51-1 4-tert-butyltoluene 
• 129167-74-4 2-bromo-1-(tert-butyl)-4-methylbenzene 
• 103391-77-1 3,4-di-t-butyltoluene 
• 129167-73-3 3-bromo-4-(tert-butyl)benzaldehyde 
• 129167-72-2 3-bromo-4-t-butylbenzyl alcohol 
• 129167-75-5 3,4-di-t-butylbenzoic acid 
• 1373938-91-0 N-(5-(2-chloro-5-(5,5-dimethyl-4-oxo-4,5-dihydroisoxazol-3-yl)-phenyl)pyrazin-2-yl)-2,6-difluorobenzamide 
• 1373939-92-4 3-(3-(5-aminopyrazin-2-yl)-4-chlorophenyl)-5,5-dimethylisoxazol-4(5H)-one 
• 1373939-90-2 3-(3-bromo-4-(tert-butyl)phenyl)-5,5-dimethylisoxazol-4(5H)-one 
• 1354973-70-8 C₁₈H₂₆FNO₅ 
• 1354973-69-5 C₂₂H₃₅NO₅ 

Relevant articles and documents

COMPOUNDS

The present invention relates to a compound of formula (Ia), or a pharmaceutically acceptable salt or hydrate thereof, wherein: the group X-Y is -NHSO2- or -SO2NH-; R1 is H or alkyl; R2 is selected from COOH and a tetrazolyl group; R3 is selected from H, Cl and alkyl; R4 is selected from H, Cl and F; R5 is selected from H, alkyl, alkynyl, alkenyl, haloalkyl, SO2-alkyl, Cl, alkoxy, OH, CN, hydroxyalkyl, alkylthio, heteroaryl, cycloalkyl, heterocycloalkyl and haloalkoxy; R6 is H; R7 is selected from H, CN, haloalkyl, Cl, F, SO2-alkyl, SO2NR13R14, optionally substituted heteroaryl and alkyl; R8 is selected from H, alkyl, haloalkyl and halo; R9 is H, C1-C3-alkyl, or halo; R10 and R11, together with the nitrogen to which they are attached, form an azepanyl group, wherein (a) said azepanyl group is substituted by one or more substituents, or (b) one or two carbons in said azepanyl group are replaced by a group selected from O, NH, S and CO, and said azepanyl group is optionally further substituted; or R10 and R11, together with the nitrogen to which they are attached, form an azetidinyl, pyrrolidinyl or piperidinyl group wherein (a) said azetidinyl, pyrrolidinyl or piperidinyl group is substituted by one or more substituents, or (b) one or two carbons in said azetidinyl, pyrrolidinyl or piperidinyl group are replaced by a group selected from NH, S and CO; or R10 and R11, together with the nitrogen to which they are attached, form an 8, 9 or 10-membered bicyclic heterocycloalkyl group, wherein one or two carbons in the bicyclic heterocycloalkyl ring are optionally replaced by a group selected from O, NH, S and CO, and said bicyclic heterocycloalkyl group is optionally substituted; or R10 and R11, together with the nitrogen to which they are attached, form a 6 to 12-membered bicyclic group containing a spirocyclic carbon atom, wherein one or two carbons in the bicyclic group are optionally replaced by a group selected from O, NH, S and CO, and said bicyclic group is optionally substituted, or said bicyclic group is optionally fused to a 5 or 6-membered aryl or heteroaryl group; R13 and R14 are each independently H or alkyl. Further aspects of the invention relate to such compounds for use in the field of immune-oncology and related applications.

FLUORINE RADIOLABELLING PROCESS

The invention relates to a process for producing a process for producing an 18F-labelled compound, the process comprising treating a compound of formula (I): wherein EDG is an electron-donating group selected from -OH, -OR4, -NHR5 and -NR55R5; R1, R2, X1 and X2 are as defined herein; and R3 is selected from H, X3 and X4, wherein X3 is a monodentate cleavable surrogate group, and X4 is a bidentate cleavable surrogate group which is bonded (a) to said X or X and (b) to the ring carbon atom para to EDG; with [18F]fluoride in the presence of an oxidant, thereby producing, when R3 in the compound of formula (I) is H, an 18F-labelled compound of formula (II), wherein EDG is as defined above and R1, R2, X1 and X2 are as defined herein; or thereby producing, when R3 in the compound of formula (I) is said monodentate cleavable surrogate group X4, a compound of formula (Ilc), wherein EDG' is O, NR5, -NR55R5 or [OR4]+, and wherein R4, R5, R55, R1, R2, X1, X2 and X3 are as defined herein; or thereby producing, when R3 in the compound of formula (I) is said bidentate cleavable surrogate group X4, a compound of formula (IIc) or a compound of formula (IId), wherein EDG' is O, NR5, -NR55R5 or [OR4]+, and wherein R4, R5, R55, R1, R2, X1, X2 and X4 are as defined herein.

The Synthesis and Structure of 3,4-Di-t-butylbenzoic Acid

3,4-Di-t-butylbenzoic acid (1) was synthesized by a seven-step sequence from 4-t-butylbenzoic acid, and its structure was determined by X-ray diffraction and refined to a residual of 0.065 for 1403 independent observed reflections.The crystals are triclinic, P1, a 6.080(1), b 8.777(1), c 13.912(3) Angstroem, α 80.76(2), β 80.84(2), γ 75.62(2)deg.It is the only example of a simple ortho-di-t-butylbenzene whose structure has been determined.The benzene ring experiences some out-of-plane distortion but, in general, strain is relieved by in-plane bond stretching and angular distortions.