1,2-dichloro-3-(chloromethyl)benzene

• ChemBase ID: 52372
• Molecular Formular: C7H5Cl3
• Molecular Mass: 195.4736
• Monoisotopic Mass: 193.9456832
• SMILES: C(c1c(c(ccc1)Cl)Cl)Cl
• Canonical SMILES: ClCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H5Cl3/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,4H2
• InChIKey: AIPJZPPOFWCJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-(chloromethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-3-(chloromethyl)benzene
• Synonyms: 2,3-Dichlorobenzyl chloride

Database IDs

• MDL Number: MFCD00035817
• PubChem SID: 162057135
• PubChem CID: 76790

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7685773
• LogD (pH = 7.4): 3.7685773
• Log P: 3.7685773
• Molar Refractivity: 45.5345 cm^3
• Polarizability: 17.817947 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR
• TSCA Listed: false