2-[(2-chloro-4-nitrophenyl)sulfanyl]acetic acid

• ChemBase ID: 41760
• Molecular Formular: C8H6ClNO4S
• Molecular Mass: 247.65554
• Monoisotopic Mass: 246.97060636
• SMILES: c1c(c(ccc1[N+](=O)[O-])SCC(=O)O)Cl
• Canonical SMILES: OC(=O)CSc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO4S/c9-6-3-5(10(13)14)1-2-7(6)15-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: RGWSUIQZUKJGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-4-nitrophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-chloro-4-nitrophenyl)sulfanyl]acetic acid
• Synonyms: 2-[(2-Chloro-4-nitrophenyl)sulfanyl]acetic acid; 2-[(2-Chloro-4-nitrophenyl)sulphanyl]acetic acid

Database IDs

• CAS Number: 30880-64-9
• MDL Number: MFCD06411624
• PubChem SID: 162046523
• PubChem CID: 2764104

CALCULATED PROPERTIES

• Acid pKa: 2.773557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35163692
• LogD (pH = 7.4): -1.1839178
• Log P: 2.3121412
• Molar Refractivity: 57.1786 cm^3
• Polarizability: 21.518839 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%