1-chloro-4-[(4-chlorophenyl)methyl]benzene

• ChemBase ID: 156169
• Molecular Formular: C13H10Cl2
• Molecular Mass: 237.1245
• Monoisotopic Mass: 236.01595568
• SMILES: c1cc(ccc1Cc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2
• InChIKey: LQGSWLJZAKVBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(4-chlorophenyl)methyl]benzene
• IUPAC Traditional name: bis(4-chlorophenyl)methane
• Synonyms: Bis(4-chlorophenyl)methane; 4,4′-DDM; 双(对氯苯基)甲烷

Database IDs

• CAS Number: 101-76-8
• EC Number: 202-973-9
• MDL Number: MFCD00018754
• Beilstein Number: 1873121
• PubChem SID: 24861833; 162250307
• PubChem CID: 7576

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.273129
• LogD (pH = 7.4): 5.273129
• Log P: 5.273129
• Molar Refractivity: 65.4048 cm^3
• Polarizability: 25.401123 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: PA3925000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H10Cl2

DETAILS

Sigma Aldrich - 35488

Legal Information
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