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| CAS No.: | 5628-44-4 |
|---|---|
| Name: | 4-AMINO-2,3-DIMETHYL-BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C9H11NO2 |
| Molecular Weight: | 165.18914 |
| Synonyms: | 4-amino-2,3-dimethylbenzoic acid;4-Amino-2,3-dimethyl-benzoic acid;benzoic acid, 4-amino-2,3-dimethyl-; |
| Density: | 1.207 g/cm3 |
| Boiling Point: | 349 °C at 760 mmHg |
| Flash Point: | 164.9 °C |
| PSA: | 63.32000 |
| LogP: | 2.16500 |
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Specification
The Benzoic acid,4-amino-2,3-dimethyl-, with the CAS registry number 5628-44-4, has the systematic name and IUPAC name of 4-amino-2,3-dimethylbenzoic acid. It belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C9H11NO2.
The characteristics of Benzoic acid,4-amino-2,3-dimethyl- are as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): -0.73; (5)ACD/BCF (pH 5.5): 2.15; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 36.38; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 47.06 cm3; (15)Molar Volume: 136.7 cm3; (16)Polarizability: 18.65×10-24cm3; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.207 g/cm3; (19)Flash Point: 164.9 °C; (20)Enthalpy of Vaporization: 62.63 kJ/mol; (21)Boiling Point: 349 °C at 760 mmHg; (22)Vapour Pressure: 1.81E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(N)c(c1C)C
(2)InChI: InChI=1/C9H11NO2/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
(3)InChIKey: XLSZENRVQPEAHK-UHFFFAOYAD