2-amino-4-chloro-5-methylbenzene-1-sulfonic acid

• ChemBase ID: 290593
• Molecular Formular: C7H8ClNO3S
• Molecular Mass: 221.66132
• Monoisotopic Mass: 220.9913418
• SMILES: O=S(=O)(c1cc(C)c(Cl)cc1N)O
• Canonical SMILES: Nc1cc(Cl)c(cc1S(=O)(=O)O)C
• InChI: InChI=1S/C7H8ClNO3S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,9H2,1H3,(H,10,11,12)
• InChIKey: VRLPHBSFRWMMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-5-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2-amino-4-chloro-5-methylbenzenesulfonic acid
• Synonyms: 2-Amino-4-chloro-5-methylbenzenesulfonic acid; 6-Amino-4-chloro-m-toluenesulfonic acid; 2-Amino-4-chloro-5-methylbenzenesulfonic acid; 2-氨基-4-氯-5-甲基苯磺酸

Database IDs

• CAS Number: 88-51-7
• EC Number: 201-837-6
• MDL Number: MFCD00035771
• PubChem SID: 180676124
• PubChem CID: 6935

CALCULATED PROPERTIES

• Acid pKa: -4.040626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9140921
• LogD (pH = 7.4): -0.93345356
• Log P: 1.217158
• Molar Refractivity: 51.2269 cm^3
• Polarizability: 19.831627 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XT6330000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%