Benzoic acid,2-(aminomethyl)-, methyl ester, hydrochloride (1:1) supplier

Name
2-CARBOMETHOXYBENZYLAMINEHYDROCHLORIDE
EINECS
CAS No. 849020-92-4
Article Data1
CAS DataBase
Density
Solubility
Melting Point 170-172 °C
Formula C₉H₁₂ClNO₂
Boiling Point 285.2 °C at 760 mmHg
Molecular Weight 201.653
Flash Point 143.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 2-(Aminomethyl)benzoic acid methyl ester hydrochloride;Methyl2-(aminomethyl)benzoate hydrochloride;Benzoicacid, 2-(aminomethyl)-, methyl ester, hydrochloride (9CI);2-Carbomethoxybenzylaminehydrochloride;
PSA 52.32000
LogP 2.43420

Benzoic acid,2-(aminomethyl)-, methyl ester, hydrochloride (1:1) Specification

The systematic name of Benzoic acid,2-(aminomethyl)-, methyl ester, hydrochloride (1:1) is methyl 2-(aminomethyl)benzoate hydrochloride. With the CAS registry number 849020-92-4, it is also named as 2-Carbomethoxybenzylaminehydrochloride. In addition, its molecular formula is C₉H₁₂ClNO₂ and its molecular weight is 201.6501.

The other characteristics of Benzoic acid,2-(aminomethyl)-, methyl ester, hydrochloride (1:1) can be summarized as: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.9; (4)ACD/LogD (pH 7.4): -0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.13; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å²; (13)Melting Point: 170-172 °C; (14)Flash Point: 143.4 °C; (15)Enthalpy of Vaporization: 52.42 kJ/mol; (16)Boiling Point: 285.2 °C at 760 mmHg; (17)Vapour Pressure: 0.00285 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.O=C(OC)c1ccccc1CN
(2)InChI: InChI=1/C9H11NO2.ClH/c1-12-9(11)8-5-3-2-4-7(8)6-10;/h2-5H,6,10H2,1H3;1H
(3)InChIKey: RMCMHUFPMHONOO-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C9H11NO2.ClH/c1-12-9(11)8-5-3-2-4-7(8)6-10;/h2-5H,6,10H2,1H3;1H
(5)Std. InChIKey: RMCMHUFPMHONOO-UHFFFAOYSA-N

Product Name

2-CARBOMETHOXYBENZYLAMINEHYDROCHLORIDE

Benzoic acid,2-(aminomethyl)-, methyl ester, hydrochloride (1:1) Specification

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