2-amino-3-bromo-5-methylbenzoic acid

• ChemBase ID: 78888
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O=C(c1cc(cc(c1N)Br)C)O
• Canonical SMILES: Cc1cc(Br)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: LCMZECCEEOQWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-bromo-5-methylbenzoic acid
• IUPAC Traditional name: 2-amino-3-bromo-5-methylbenzoic acid
• Synonyms: 2-Bromo-6-carboxy-4-methylaniline; 4-Amino-3-bromo-5-carboxytoluene; 6-Amino-5-bromo-m-toluic acid; 3-Bromo-5-methylanthranilic acid; 2-Amino-3-bromo-5-methylbenzoic acid; 2-Amino-3-bromo-5-methylbenzoic acid; 2-氨基-3-溴-5-甲基苯甲酸

Database IDs

• CAS Number: 13091-43-5
• MDL Number: MFCD00051705
• Beilstein Number: 3540992
• PubChem SID: 24882429; 162043651
• PubChem CID: 2774400

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.615918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7400652
• LogD (pH = 7.4): -0.02736984
• Log P: 2.7340767
• Molar Refractivity: 50.6786 cm^3
• Polarizability: 18.508875 Å^3
• Polar Surface Area: 63.32 Å^2

PROPERTIES

Physical Property

• Melting Point: 202-206°C; 202-206°C; 204-208 °C(lit.); 205 - 207°C
• Hydrophobicity(logP): 2.697

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43; 36/37/38
• Safety Statements: 26-37; 37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%; TECH
• Linear Formula: H2NC6H2(Br)(CH3)CO2H

DETAILS

Sigma Aldrich - 631531

Packaging
1, 5 g in glass bottle