1-chloro-3-(dichloromethyl)benzene

• ChemBase ID: 295773
• Molecular Formular: C7H5Cl3
• Molecular Mass: 195.4736
• Monoisotopic Mass: 193.9456832
• SMILES: c1cc(cc(c1)Cl)C(Cl)Cl
• Canonical SMILES: Clc1cccc(c1)C(Cl)Cl
• InChI: InChI=1S/C7H5Cl3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,7H
• InChIKey: ACNQJGLSENYFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(dichloromethyl)benzene
• IUPAC Traditional name: 1-chloro-3-(dichloromethyl)benzene
• Synonyms: alpha,alpha,3-Trichlorotoluene; 3-Chlorobenzal chloride; 3-氯二氯甲基苯

Database IDs

• CAS Number: 15145-69-4
• EC Number: 239-206-2
• MDL Number: MFCD00082691
• PubChem SID: 180681304
• PubChem CID: 84803

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8332329
• LogD (pH = 7.4): 3.8332329
• Log P: 3.8332329
• Molar Refractivity: 45.7838 cm^3
• Polarizability: 17.749361 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-237°C
• Flash Point: >110°C(230°F)
• Density: 1.38
• Refractive Index: 1.5660

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-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 95%