1-(chloromethyl)-4-phenylbenzene

• ChemBase ID: 52266
• Molecular Formular: C13H11Cl
• Molecular Mass: 202.67944
• Monoisotopic Mass: 202.05492803
• SMILES: c1(ccc(cc1)CCl)c1ccccc1
• Canonical SMILES: ClCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H11Cl/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: HLQZCRVEEQKNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-phenylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-4-phenylbenzene
• Synonyms: 4-Biphenylmethyl chloride; 4-Phenylbenzyl chloride; 4-(Chloromethyl)biphenyl; 4-(Chloromethyl)biphenyl; 1-(chloromethyl)-4-phenylbenzene; 4-(Chloromethyl)-1,1'-biphenyl; 4-(Chloromethyl)biphenyl; 4-Phenylbenzyl chloride; 4-氯甲基联苯; 4-氯甲基联苯

Database IDs

• CAS Number: 1667-11-4
• EC Number: 216-786-5
• MDL Number: MFCD00000917
• Beilstein Number: 1863327
• PubChem SID: 162057029; 24892768
• PubChem CID: 15463

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.207713
• LogD (pH = 7.4): 4.207713
• Log P: 4.207713
• Molar Refractivity: 61.0611 cm^3
• Polarizability: 25.023273 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73 °C; 70-73 °C(lit.); 71 - 73°C; 71-73°C
• Hydrophobicity(logP): 4.592

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DV2087000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95%; 98%
• Grade: purum
• Linear Formula: C6H5C6H4CH2Cl

DETAILS

Sigma Aldrich - C52276

Packaging
1, 10 g in glass bottle