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

Name
4-Amino-3-formyl-benzoic acid methyl ester
EINECS
CAS No. 841296-15-9
Article Data6
CAS DataBase
Density 1.268 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms methyl 4-amino-3-formyl-benzoate;4-Amino-3-formyl-benzoic acid methyl ester;
PSA 69.39000
LogP 1.44910

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

Product Name

4-Amino-3-formyl-benzoic acid methyl ester

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

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