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4-(Cyclopropylaminocarbonyl)phenylboronic acid

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Name

4-(Cyclopropylaminocarbonyl)phenylboronic acid

EINECS N/A
CAS No. 515140-26-8 Density 1.28 g/cm3
PSA 69.56000 LogP -0.35050
Solubility N/A Melting Point 202-206°C
Formula C10H12BNO3 Boiling Point N/A
Molecular Weight 219.048 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 515140-26-8 (4-(Cyclopropylaminocarbonyl)phenylboronic acid) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [4-[[(cyclopropylmethyl)amino]carbonyl]phenyl]- (9CI);[4-(cyclopropylcarbamoyl)phenyl]boronic acid;4-(Cyclopropylaminocarbonyl)benzeneboronic acid;4-Cyclopropylaminocarbonylphenylboronic acid;

Article Data 1

4-(Cyclopropylaminocarbonyl)phenylboronic acid Specification

The 4-(Cyclopropylaminocarbonyl)phenylboronic acid, with the CAS registry number 515140-26-8, has the systematic name and IUPAC name of [4-(cyclopropylcarbamoyl)phenyl]boronic acid. It belongs to the product category of Boronic Acids. And the molecular formula of the chemical is C10H12BNO3.

The characteristics of 4-(Cyclopropylaminocarbonyl)phenylboronic acid are as followings: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.67; (6)ACD/BCF (pH 7.4): 1.45; (7)ACD/KOC (pH 5.5): 50.27; (8)ACD/KOC (pH 7.4): 43.5; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 53.5 cm3; (15)Molar Volume: 159.2 cm3; (16)Polarizability: 21.21×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.28 g/cm3.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(B(O)O)cc1)NC2CC2
(2)InChI: InChI=1/C10H12BNO3/c13-10(12-9-5-6-9)7-1-3-8(4-2-7)11(14)15/h1-4,9,14-15H,5-6H2,(H,12,13)
(3)InChIKey: WCRPDYXXIVYAAJ-UHFFFAOYAO

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