1,3-dichloro-5-(chloromethyl)benzene

• ChemBase ID: 9107
• Molecular Formular: C7H5Cl3
• Molecular Mass: 195.4736
• Monoisotopic Mass: 193.9456832
• SMILES: c1c(cc(cc1Cl)CCl)Cl
• Canonical SMILES: ClCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H5Cl3/c8-4-5-1-6(9)3-7(10)2-5/h1-3H,4H2
• InChIKey: ZFLRKAMKGYNFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-(chloromethyl)benzene
• IUPAC Traditional name: 3,5-dichlorobenzyl chloride
• Synonyms: 3,5-Dichlorobenzyl chloride; 1,3-dichloro-5-(chloromethyl)benzene; 5-(Chloromethyl)-1,3-dichlorobenzene; 3,5-Dichlorobenzyl chloride 98+%

Database IDs

• CAS Number: 3290-06-0
• MDL Number: MFCD00060278
• PubChem SID: 160972414
• PubChem CID: 137880

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: 17.787603 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32°C; 35-37°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%; 98%