1-(benzyloxy)-3-(chloromethyl)benzene

• ChemBase ID: 141544
• Molecular Formular: C14H13ClO
• Molecular Mass: 232.70542
• Monoisotopic Mass: 232.06549272
• SMILES: c1ccc(cc1)COc1cccc(c1)CCl
• Canonical SMILES: ClCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H13ClO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,10-11H2
• InChIKey: MKXVKELDRLNWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-(chloromethyl)benzene
• IUPAC Traditional name: 1-(benzyloxy)-3-(chloromethyl)benzene
• Synonyms: 1-(Benzyloxy)-3-(chloromethyl)benzene; 3-(Benzyloxy)benzyl chloride; 1-Benzyloxy-3-chloromethylbenzene; 3-(Benzyloxy)benzyl Chloride; Benzyl α-Chloro-m-tolyl Ether; m-(Benzyloxy)benzyl Chloride; 1-(苄氧基)-3-(氯甲基)苯; 3-(苄氧基)氯苄

Database IDs

• CAS Number: 24033-03-2
• MDL Number: MFCD02684153
• Beilstein Number: 1373763
• PubChem SID: 162235778
• PubChem CID: 13173490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.12729
• LogD (pH = 7.4): 4.12729
• Log P: 4.12729
• Molar Refractivity: 67.0007 cm^3
• Polarizability: 26.094406 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.5%; 96.5-103.5% (titration); 97%
• Empirical Formula (Hill Notation): C14H13ClO

DETAILS

Sigma Aldrich - 688975

Packaging
250 mg in poly bottle