1,4-dichloro-2-(chloromethyl)benzene

• ChemBase ID: 273567
• Molecular Formular: C7H5Cl3
• Molecular Mass: 195.4736
• Monoisotopic Mass: 193.9456832
• SMILES: c1(c(ccc(c1)Cl)Cl)CCl
• Canonical SMILES: ClCc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C7H5Cl3/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
• InChIKey: OMZINLIPPVNUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-(chloromethyl)benzene
• IUPAC Traditional name: 1,4-dichloro-2-(chloromethyl)benzene
• Synonyms: 1,4-dichloro-2-(chloromethyl)benzene; alpha,2,5-Trichlorotoluene; 2,5-Dichlorobenzyl chloride; 2,5-二氯苯甲基氯

Database IDs

• CAS Number: 2745-49-5
• EC Number: 220-382-4
• MDL Number: MFCD00035818
• Beilstein Number: 637802
• PubChem SID: 164329477
• PubChem CID: 75976

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: 17.785976 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-124°C/14mm
• Refractive Index: 1.5755
• Hydrophobicity(logP): 4.13

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• 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: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 97%