1-(2-chlorophenyl)(2H5)benzene

• ChemBase ID: 134911
• Molecular Formular: C12H9Cl
• Molecular Mass: 188.65286
• Monoisotopic Mass: 188.03927797
• SMILES: c1ccc(cc1)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1c1ccccc1
• InChI: InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
• InChIKey: LAXBNTIAOJWAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)(^2H₅)benzene
• IUPAC Traditional name: 1-(2-chlorophenyl)(^2H₅)benzene
• Synonyms: 2′-Chlorodiphenyl-2,3,4,5,6-d5; 2′-氯联苯-2,3,4,5,6-d5

Database IDs

• CAS Number: 51624-35-2
• MDL Number: MFCD00190402
• PubChem SID: 162229187; 24881596
• PubChem CID: 16217485

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.224516
• LogD (pH = 7.4): 4.224516
• Log P: 4.224516
• Molar Refractivity: 55.999 cm^3
• Polarizability: 23.261967 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(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3432
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• Risk Statements: 33-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H373-H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 3432 9/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 193.58 by atom % calculation
• Empirical Formula (Hill Notation): C12D5H4Cl

DETAILS

Sigma Aldrich - 595659

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.