3,4-dibromobenzene-1-sulfonyl chloride

• ChemBase ID: 8717
• Molecular Formular: C6H3Br2ClO2S
• Molecular Mass: 334.41282
• Monoisotopic Mass: 331.79090202
• SMILES: c1cc(cc(c1Br)Br)S(=O)(=O)Cl
• Canonical SMILES: Brc1ccc(cc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Br2ClO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H
• InChIKey: PBCQAUMKUSTMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4-dibromobenzenesulfonyl chloride
• Synonyms: 3,4-Dibromobenzenesulfonyl chloride

Database IDs

• CAS Number: 81903-80-2
• MDL Number: MFCD00060709
• PubChem SID: 160972024
• PubChem CID: 2758032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4570541
• LogD (pH = 7.4): 3.4570541
• Log P: 3.4570541
• Molar Refractivity: 55.4978 cm^3
• Polarizability: 22.561962 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34°C

Safety Information

• Storage Warning: MOISTURE SENSITIVE, LACHRYMATOR, CORROSIVE
• TSCA Listed: false