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CAS No.: | 168899-61-4 |
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Name: | 3-AMINO-2-BROMO-BENZOIC ACID |
Molecular Structure: | |
Formula: | C7H6BrNO2 |
Molecular Weight: | 216.03 |
Synonyms: | 3-AMINO-2-BROMO-BENZOIC ACID;2-Bromo-3-carboxyaniline |
Density: | 1.794 g/cm3 |
Melting Point: | 153-158℃ |
Boiling Point: | 367.362 °C at 760 mmHg |
Flash Point: | 175.974 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 63.32000 |
LogP: | 2.31070 |
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The CAS registry number of Benzoic acid, 3-amino-2-bromo- is 168899-61-4. This chemical's molecular formula is C7H6BrNO2 and molecular weight is 216.03. What's more, its systematic name is called 3-Amino-2-bromobenzoic acid.
Physical properties about Benzoic acid, 3-amino-2-bromo- are: (1)ACD/LogP: 2.12; (2)#of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 63.32 Å2; (11)Index of Refraction: 1.672; (12)Molar Refractivity: 45.109 cm3; (13)Molar Volume: 120.428 cm3; (14)Polarizability: 17.883×10-24 cm3; (15)Surface Tension: 67.927 dyne/cm; (16)Density: 1.794 g/cm3; (17)Flash Point: 175.974 °C; (18)Enthalpy of Vaporization: 64.768 kJ/mol; (19)Boiling Point: 367.362 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Nc1cccc(C(O)=O)c1Br
(2) InChI: InChI=1/C7H6BrNO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,9H2,(H,10,11)
(3) InChIKey: PAGROCHVTXMVTP-UHFFFAOYAC