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(4-Methoxycarbonylmethylphenyl)boronic acid

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Name

(4-Methoxycarbonylmethylphenyl)boronic acid

EINECS N/A
CAS No. 454185-96-7 Density 1.21 g/cm3
PSA 66.76000 LogP -0.91810
Solubility N/A Melting Point N/A
Formula C9H11BO4 Boiling Point 344.6 °C at 760 mmHg
Molecular Weight 193.995 Flash Point 162.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 454185-96-7 ((4-Methoxycarbonylmethylphenyl)boronic acid) Hazard Symbols N/A
Synonyms

Methyl (4-boronophenyl)acetate;

Article Data 2

(4-Methoxycarbonylmethylphenyl)boronic acid Specification

The (4-Methoxycarbonylmethylphenyl)boronic acid, with the CAS registry number of 454185-96-7, is also known as Methyl (4-boronophenyl)acetate. This chemical's molecular formula is C9H11BO4 and molecular weight is 193.9922. What's more, its systematic name is [4-(2-Methoxy-2-oxoethyl)phenyl]boronic acid. In addition, it must be stored at room temperature.

Physical properties about (4-Methoxycarbonylmethylphenyl)boronic acid are: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 6.11; (6)ACD/BCF (pH 7.4): 5.7; (7)ACD/KOC (pH 5.5): 127.03; (8)ACD/KOC (pH 7.4): 118.64; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 49.03 cm3; (15)Molar Volume: 159.5 cm3; (16)Polarizability: 19.43×10-24 cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 162.2 °C; (20)Enthalpy of Vaporization: 62.11 kJ/mol; (21)Boiling Point: 344.6 °C at 760 mmHg; (22)Vapour Pressure: 2.49E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)Cc1ccc(cc1)B(O)O
(2) InChI: InChI=1/C9H11BO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5,12-13H,6H2,1H3
(3) InChIKey: CKXOGMXYISAZGN-UHFFFAOYAH

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