2-amino-3,5-dibromobenzoic acid

• ChemBase ID: 78761
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: O=C(c1c(c(cc(c1)Br)Br)N)O
• Canonical SMILES: Brc1cc(Br)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5Br2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: WNABMWFLKQEGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dibromobenzoic acid
• IUPAC Traditional name: 2-amino-3,5-dibromobenzoic acid
• Synonyms: 2-amino-3,5-dibromobenzoic acid; 3,5-Dibromoanthranilic acid; 2-Amino-3,5-dibromobenzoic acid; 2-Amino-3,5-dibromobenzoicacid; 3,5-Dibromoanthranilic acid; 3,5-DIBROMOANTHRANILIC ACID; 2-氨基-3,5-二溴苯甲酸

Database IDs

• CAS Number: 609-85-8
• MDL Number: MFCD00017087
• Beilstein Number: 779291
• PubChem SID: 162043524; 24860347
• PubChem CID: 219491

CALCULATED PROPERTIES

• Acid pKa: 4.4009933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8445045
• LogD (pH = 7.4): 0.09117665
• Log P: 2.989408
• Molar Refractivity: 53.2602 cm^3
• Polarizability: 19.924112 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-235°C; 235-236 °C(lit.)

Safety Information

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

Product Information

• Purity: 95%; 98%
• Linear Formula: Br2C6H2-2-(NH2)CO2H

DETAILS

MP Biomedicals - 05213998

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 335797

Packaging
5, 25 g in glass bottle