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| CAS No.: | 35290-97-2 |
|---|---|
| Name: | 4-AMINO-5-BROMO-2-METHOXYBENZENECARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C8H8BrNO3 |
| Molecular Weight: | 246.06 |
| Synonyms: | 2-Methoxy-4-amino-5-bromobenzoicacid;4-Amino-5-bromo-2-methoxybenzoic acid;4-Amino-5-bromo-o-anisic acid;5-Bromo-4-amino-2-methoxybenzoic acid; |
| EINECS: | 246.06 |
| Density: | 1.703 g/cm3 |
| Melting Point: | 186-188°C |
| Boiling Point: | 395.5 °C at 760 mmHg |
| Flash Point: | 193 °C |
| PSA: | 72.55000 |
| LogP: | 2.31930 |
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Specification
The Benzoic acid,4-amino-5-bromo-2-methoxy-, with the CAS registry number 35290-97-2 and EINECS registry number 252-491-8, has the systematic name and IUPAC name of 4-amino-5-bromo-2-methoxybenzoic acid. It is a kind of irritant chemical, and the molecular formula of the chemical is C8H8BrNO3.
The characteristics of Benzoic acid,4-amino-5-bromo-2-methoxy- are as followings: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): -0.81; (5)ACD/BCF (pH 5.5): 1.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.78; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 51.78 cm3; (15)Molar Volume: 144.4 cm3; (16)Polarizability: 20.53×10-24cm3; (17)Surface Tension: 60.2 dyne/cm; (18)Density: 1.703 g/cm3; (19)Flash Point: 193 °C; (20)Enthalpy of Vaporization: 68.09 kJ/mol; (21)Boiling Point: 395.5 °C at 760 mmHg; (22)Vapour Pressure: 5.77E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(c(OC)cc1N)C(=O)O
(2)InChI: InChI=1/C8H8BrNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)
(3)InChIKey: WHXLHIGUTBQVOF-UHFFFAOYAD