3-amino-2,5-dichlorobenzoic acid

• ChemBase ID: 126495
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1c(cc(c(c1N)Cl)C(=O)O)Cl
• Canonical SMILES: Clc1cc(N)c(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: HSSBORCLYSCBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,5-dichlorobenzoic acid
• IUPAC Traditional name: chloramben
• Synonyms: Chloramben; 3-Amino-2,5-dichlorobenzoic acid; Ambiben; Amiben; Chloramben; Chloramben; 草灭平; 3-氨基-2,5-二氯苯甲酸; 草灭平

Database IDs

• CAS Number: 133-90-4
• EC Number: 205-123-5
• MDL Number: MFCD00065093
• Beilstein Number: 2365906
• PubChem SID: 24849246; 24899182; 162220828; 24860201
• PubChem CID: 8630
• Chemspider ID: 8309
• KEGG ID: C19056
• Wikipedia Title: Chloramben

CALCULATED PROPERTIES

• Polarizability: 17.723618 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.5958576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10477272
• LogD (pH = 7.4): -1.3365628
• Log P: 2.0099921
• Molar Refractivity: 47.6242 cm^3

PROPERTIES

Physical Property

• Solubility: 700 mg/L in water
• Apperance: Colorless crystalline solid
• Melting Point: 194-197 °C (dec.)(lit.); 194-197 °C (dec.); 200-201 °C

Safety Information

• RTECS: DG1925000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-36/37/38; R45 R36/37/38
• Safety Statements: 22-26-36/37/39-45; S53 S22 S26 S36/37/39 S45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• LD50: 3500 mg/kg (rat); 3725 mg/kg (mouse)
• GHS Hazard statements: H315-H319-H335-H350
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 95%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Linear Formula: H2NC6H2(Cl)2CO2H

DETAILS

Sigma Aldrich - 152668

Packaging
5 g in glass bottle

Sigma Aldrich - 33392

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH