3-[4-(chlorylsulfanyl)phenyl]propanoic acid

• ChemBase ID: 297470
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: c1cc(ccc1CCC(=O)O)S[Cl](=O)=O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S[Cl](=O)=O
• InChI: InChI=1S/C9H9ClO4S/c11-9(12)6-3-7-1-4-8(5-2-7)15-10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
• InChIKey: NETWLFYMMYXUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(chlorylsulfanyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(chlorylsulfanyl)phenyl]propanoic acid
• Synonyms: 3-(4-Chlorosulfonylphenyl)propionic acid; 3-(4-氯磺酰苯基)丙酸

Database IDs

• CAS Number: 63545-54-0
• MDL Number: MFCD02179510
• PubChem SID: 180683001
• PubChem CID: 20786489

CALCULATED PROPERTIES

• Acid pKa: 3.3020146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45280972
• LogD (pH = 7.4): -0.79192054
• Log P: 2.6337528
• Molar Refractivity: 56.1608 cm^3
• Polarizability: 22.595003 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 99%