Name: 4-(N-ETHYLAMINOCARBONYL)PHENYLBORONIC ACID
SKU: 850568-12-6

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Basic Information

Molecular Structure:
CAS No.:	850568-12-6
Name:	4-(N-ETHYLAMINOCARBONYL)PHENYLBORONIC ACID

Formula:	C₉H₁₂BNO₃
Molecular Weight:	193.01
Synonyms:	Boronicacid, [4-[(ethylamino)carbonyl]phenyl]- (9CI);[4-[(Ethylamino)carbonyl]phenyl]boronic acid;4-(N-Ethylaminocarbonyl)benzeneboronic acid;
Density:	1.19 g/cm³
Melting Point:	143-146 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-36/37/39
PSA:	69.56000
LogP:	-0.49300

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Specification

The IUPAC name of Boronic acid,B-[4-[(ethylamino)carbonyl]phenyl]- is [4-(ethylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850568-12-6, it is also named as 4-(N-Ethylaminocarbonyl)benzeneboronic acid. The product's categories are Blocks; Boronic Acids; Boronic Acid. It should be stored in cold place. In addition, its molecular formula is C₉H₁₂BNO₃ and its molecular weight is 193.01.

The other characteristics of Boronic acid,B-[4-[(ethylamino)carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 5; (6)Rotatable Bond Count: 3; (7)Tautomer Count: 2; (8)Exact Mass: 193.091024; (9)MonoIsotopic Mass: 193.091024; (10)Topological Polar Surface Area: 69.6; (11)Heavy Atom Count: 14; (12)Complexity: 191; (13)Polar Surface Area: 38.77 Å²; (14)Index of Refraction: 1.545; (15)Molar Refractivity: 50.94 cm³; (16)Molar Volume: 161 cm³; (17)Polarizability: 20.19×10^-24cm³; (18)Surface Tension: 47.8 dyne/cm; (19)Density: 1.19 g/cm³; (20)Melting Point: 143-146 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, please do not breathe dust.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccc(B(O)O)cc1)NCC
(2)InChI: InChI=1/C9H12BNO3/c1-2-11-9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
(3)InChIKey: DONAYSCOAAAZKS-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H12BNO3/c1-2-11-9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
(5)Std. InChIKey: DONAYSCOAAAZKS-UHFFFAOYSA-N