1-(benzyloxy)-4-(chloromethyl)benzene

• ChemBase ID: 87176
• Molecular Formular: C14H13ClO
• Molecular Mass: 232.70542
• Monoisotopic Mass: 232.06549272
• SMILES: O(c1ccc(cc1)CCl)Cc1ccccc1
• Canonical SMILES: ClCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H13ClO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11H2
• InChIKey: UYQPSKUPEXAQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-(chloromethyl)benzene
• IUPAC Traditional name: p-benzyloxybenzyl chloride
• Synonyms: 4-BENZYLOXYBENZYL CHLORIDE; 4-Chloromethyl-α-phenylanisole; 4-(Benzyloxy)benzyl chloride; 4-Chloromethyl-alpha-phenylanisole; 4-Benzyloxybenzyl chloride 97%; 4-氯甲基-α-苯基苯甲醚; 4-(苄氧基)氯苄

Database IDs

• CAS Number: 836-42-0
• EC Number: 212-648-3
• MDL Number: MFCD00000916
• Beilstein Number: 882526
• PubChem SID: 24847156; 24848274; 162074292
• PubChem CID: 70042

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: 26.094374 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79 °C(lit.); 77-79°C°C; 78-81 °C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (AT); 97%
• Grade: purum
• Linear Formula: C6H5CH2OC6H4CH2Cl

DETAILS

MP Biomedicals - 05223877

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 114081

Packaging
5, 25 g in glass bottle