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CAS No.: | 13091-43-5 |
---|---|
Name: | 2-AMINO-3-BROMO-5-METHYLBENZOIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H8BrNO2 |
Molecular Weight: | 230.061 |
Synonyms: | m-Toluicacid, 6-amino-5-bromo- (7CI,8CI);2-Amino-3-bromo-5-methylbenzoic acid;6-Amino-5-bromo-m-toluic acid; |
EINECS: | 625-729-7 |
Density: | 1.682g/cm3 |
Melting Point: | 204-208 °C(lit.) |
Boiling Point: | 350.2 °C at 760 mmHg |
Flash Point: | 165.6 °C |
Hazard Symbols: | Xn; Xi |
Risk Codes: | 22-43 |
Safety: | 37/39 |
PSA: | 63.32000 |
LogP: | 2.61910 |
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The Benzoic acid,2-amino-3-bromo-5-methyl-, with CAS registry number 13091-43-5, belongs to the following product categories: (1)Amino Acids; (2)Aromatic Amino Acids; (3)Peptide Synthesis; (4)Unnatural Amino Acid Derivatives. It has the systematic name of 2-amino-3-bromo-5-methylbenzoic acid. And the chemical formula of this chemical is C8H8BrNO2.
Physical properties of Benzoic acid,2-amino-3-bromo-5-methyl-: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 0.13; (5)ACD/BCF (pH 5.5): 5.93; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 54.7; (8)ACD/KOC (pH 7.4): 1.42; (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: 1.651; (14)Molar Refractivity: 49.93 cm3; (15)Molar Volume: 136.7 cm3; (16)Polarizability: 19.79×10-24cm3; (17)Surface Tension: 61.8 dyne/cm; (18)Density: 1.682 g/cm3; (19)Flash Point: 165.6 °C; (20)Enthalpy of Vaporization: 62.76 kJ/mol; (21)Boiling Point: 350.2 °C at 760 mmHg; (22)Vapour Pressure: 1.67E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-amino-5-methyl-benzoic acid. This reaction will need reagent Br2 and solvent acetic acid
Uses of Benzoic acid,2-amino-3-bromo-5-methyl-: it can be used to produce 6-bromo-4-methylbenzenediazonium 2-carboxylate hydrochloride. This reaction will need reagent isoamyl nitrite, aq. HCl and solvent methanol. The yield is about 75%.
When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,2-amino-3-bromo-5-methyl- is harmful if swallowed. And it may cause sensitization by skin contact. When use it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(cc(C(=O)O)c1N)C
(2)InChI: InChI=1/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)
(3)InChIKey: LCMZECCEEOQWLQ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)
(5)Std. InChIKey: LCMZECCEEOQWLQ-UHFFFAOYSA-N