Name: 4-(2-BROMOPROPIONYL)PHENOXYACETIC ACID
SKU: 33254-93-2

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Basic Information

Molecular Structure:
CAS No.:	33254-93-2
Name:	4-(2-BROMOPROPIONYL)PHENOXYACETIC ACID

Formula:	C₁₁H₁₁BrO₄
Molecular Weight:	287.11
Synonyms:	Aceticacid, [4-(2-bromo-1-oxopropyl)phenoxy]- (9CI);Acetic acid,[p-(2-bromopropionyl)phenoxy]- (8CI);4-(2-Bromopropionyl)phenoxyacetic acid;2-[4-(2-Bromopropanoyl)phenoxy]acetic acid;
Density:	1.542g/cm³
Melting Point:	139-142 °C
Boiling Point:	423.2 °C at 760 mmHg
Flash Point:	209.7 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	63.60000
LogP:	2.11610

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Specification

The Acetic acid,2-[4-(2-bromo-1-oxopropyl)phenoxy]- with CAS registry number of 33254-93-2 is also known as 2-[4-(2-Bromopropanoyl)phenoxy]acetic acid. The systematic name is [4-(2-Bromopropanoyl)phenoxy]acetic acid. In addition, the formula is C₁₁H₁₁BrO₄ and the molecular weight is 287.11.

Physical properties about Acetic acid,2-[4-(2-bromo-1-oxopropyl)phenoxy]- are: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.66; (4)ACD/LogD (pH 7.4): -1.84; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 61.48 cm³; (15)Molar Volume: 186.1 cm³; (16)Polarizability: 24.37×10^-24cm³; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.542 g/cm³; (19)Flash Point: 209.7 °C; (20)Enthalpy of Vaporization: 71.42 kJ/mol; (21)Boiling Point: 423.2 °C at 760 mmHg; (22)Vapour Pressure: 6.44E-08 mmHg at 25 °C.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. SMILES: BrC(C(=O)c1ccc(OCC(=O)O)cc1)C
2. InChI: InChI=1/C11H11BrO4/c1-7(12)11(15)8-2-4-9(5-3-8)16-6-10(13)14/h2-5,7H,6H2,1H3,(H,13,14)
3. InChIKey: SQLRCYTWVMDUBW-UHFFFAOYAN
4. Std. InChI: InChI=1S/C11H11BrO4/c1-7(12)11(15)8-2-4-9(5-3-8)16-6-10(13)14/h2-5,7H,6H2,1H3,(H,13,14)
5. Std. InChIKey: SQLRCYTWVMDUBW-UHFFFAOYSA-N