chloromethanesulfinylbenzene

• ChemBase ID: 152780
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: c1ccc(cc1)S(=O)CCl
• Canonical SMILES: ClCS(=O)c1ccccc1
• InChI: InChI=1S/C7H7ClOS/c8-6-10(9)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: WCUSVVDFUIMPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethanesulfinylbenzene
• IUPAC Traditional name: chloromethyl phenyl sulfoxide
• Synonyms: Chloromethyl phenyl sulfoxide; 氯甲基苯亚砜

Database IDs

• CAS Number: 7205-94-9
• EC Number: 230-580-2
• MDL Number: MFCD00042639
• Beilstein Number: 1617664
• PubChem SID: 162246923; 24855178
• PubChem CID: 81624

CALCULATED PROPERTIES

• Acid pKa: 18.677956
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4800305
• LogD (pH = 7.4): 1.4800305
• Log P: 1.4800305
• Molar Refractivity: 44.6758 cm^3
• Polarizability: 17.593687 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35 °C
• Boiling Point: 109-111 °C/0.01 mmHg
• Flash Point: 100 °C; 212 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%
• Linear Formula: C6H5SOCH2Cl

DETAILS

Sigma Aldrich - 25205

Other Notes
Starting material for the synthesis alkyl sulfoxides1; Thiol ester acyl anion equivalent2
Packaging
5 g in glass bottle