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206551-23-7

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Basic Information
CAS No.: 206551-23-7
Name: Methyl 2-amino-3,5-dimethylbenzoate
Article Data: 3
Molecular Structure:
Molecular Structure of 206551-23-7 (Methyl 2-amino-3,5-dimethylbenzoate)
Formula: C10H13NO2
Molecular Weight: 179.22
Synonyms: Benzoic acid, 2-amino-3,5-dimethyl-, methyl ester;2-Amino-3,5-dimethyl-benzoic acid methyl ester;
Density: 1.105 g/cm3
Boiling Point: 291.63 °C at 760 mmHg
Flash Point: 148.734 °C
PSA: 52.32000
LogP: 2.25340
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Specification

The systematic name of Methyl 2-amino-3,5-dimethylbenzoate is methyl 2-amino-3,5-dimethylbenzoate. With the CAS registry number 206551-23-7, it is also named as 2-Amino-3,5-dimethyl-benzoic acid methyl ester. In addition, its molecular formula is C10H13NO2 and molecular weight is 179.22.

The other characteristics of Methyl 2-amino-3,5-dimethylbenzoate can be summarized as: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 104; (6)ACD/BCF (pH 7.4): 104; (7)ACD/KOC (pH 5.5): 969; (8)ACD/KOC (pH 7.4): 970; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 51.912 cm3; (15)Molar Volume: 162.157 cm3; (16)Polarizability: 20.58×10-24cm3; (17)Surface Tension: 42.179 dyne/cm; (18)Density: 1.105 g/cm3; (19)Flash Point: 148.734 °C; (20)Enthalpy of Vaporization: 53.108 kJ/mol; (21)Boiling Point: 291.63 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1cc(C(=O)OC)c(N)c(C)c1
(2)InChI: InChI=1/C10H13NO2/c1-6-4-7(2)9(11)8(5-6)10(12)13-3/h4-5H,11H2,1-3H3
(3)InChIKey: XRCRCNXSQYQLAQ-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H13NO2/c1-6-4-7(2)9(11)8(5-6)10(12)13-3/h4-5H,11H2,1-3H3
(5)Std. InChIKey: XRCRCNXSQYQLAQ-UHFFFAOYSA-N