2-amino-5-bromobenzoic acid

• ChemBase ID: 22260
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(ccc(c(c1)C(=O)O)N)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: CUKXRHLWPSBCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromobenzoic acid
• IUPAC Traditional name: 5-bromoanthranilic acid
• Synonyms: 2-Amino-5-bromobenzoic acid; 2-Amino-5-bromobenzoic acid; 5-Bromoanthranilic acid; 2-Amino-5-bromobenzoic acid 98%; 5-溴氨茴酸; 2-氨基-5-溴苯甲酸

Database IDs

• CAS Number: 5794-88-7
• EC Number: 227-338-3
• MDL Number: MFCD00007823
• Beilstein Number: 639028
• Merck Index: 141405
• PubChem SID: 160985567; 24855722; 24846017
• PubChem CID: 79858

CALCULATED PROPERTIES

• Acid pKa: 4.6451907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2409643
• LogD (pH = 7.4): -0.52597916
• Log P: 2.2206554
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.777184 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215 °C(lit.); 213-215°C; 215 - 217°C; 219-221°C; ca 215°C dec.
• Hydrophobicity(logP): 2.198

Safety Information

• Storage Warning: IRRITANT; Light Sensitive; Toxic/Harmful
• RTECS: CB2557670
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥99.0% (HPLC); 90%; 95%; 97%; 98%
• Grade: purum
• Linear Formula: H2NC6H3(Br)CO2H

DETAILS

Sigma Aldrich - 260118

Packaging
1, 5 g in glass bottle
25 g in poly bottle