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Benzoic acid,4-amino-3-formyl-, methyl ester

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Name

Benzoic acid,4-amino-3-formyl-, methyl ester

EINECS N/A
CAS No. 841296-15-9 Density 1.268 g/cm3
PSA 69.39000 LogP 1.44910
Solubility N/A Melting Point 122-124 °C
Formula C9H9NO3 Boiling Point 374.203 °C at 760 mmHg
Molecular Weight 179.175 Flash Point 216.807 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 841296-15-9 (4-Amino-3-formyl-benzoic acid methyl ester) Hazard Symbols N/A
Synonyms

methyl 4-amino-3-formyl-benzoate;4-Amino-3-formyl-benzoic acid methyl ester;

Article Data 6

Benzoic acid,4-amino-3-formyl-, methyl ester Specification

The Benzoic acid,4-amino-3-formyl-, methyl ester, with the CAS registry number 841296-15-9, has the systematic name of methyl 4-amino-3-formyl-benzoate. It belongs to the product category of Pharmaceutical intermediate. And the molecular formula of the chemical is C9H9NO3.

The characteristics of Benzoic acid,4-amino-3-formyl-, methyl ester are as followings: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.578; (4)ACD/LogD (pH 7.4): 1.578; (5)ACD/BCF (pH 5.5): 9.313; (6)ACD/BCF (pH 7.4): 9.313; (7)ACD/KOC (pH 5.5): 171.911; (8)ACD/KOC (pH 7.4): 171.911; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 69.39 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 49.015 cm3; (15)Molar Volume: 141.272 cm3; (16)Polarizability: 19.431×10-24cm3; (17)Surface Tension: 54.03 dyne/cm; (18)Density: 1.268 g/cm3; (19)Flash Point: 216.807 °C; (20)Enthalpy of Vaporization: 62.156 kJ/mol; (21)Boiling Point: 374.203 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COC(=O)c1ccc(c(c1)C=O)N
(2)InChI: InChI=1/C9H9NO3/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-5H,10H2,1H3
(3)InChIKey: VNDSSJJSVMYZKF-UHFFFAOYAP

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