[(chloromethoxy)methyl]benzene

• ChemBase ID: 152584
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1ccc(cc1)COCCl
• Canonical SMILES: ClCOCc1ccccc1
• InChI: InChI=1S/C8H9ClO/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: LADPCMZCENPFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(chloromethoxy)methyl]benzene
• IUPAC Traditional name: [(chloromethoxy)methyl]benzene
• Synonyms: (Chloromethoxymethyl)benzene; Benzyloxymethyl chloride; Benzyl chloromethyl ether; [(chloromethoxy)methyl]benzene; (氯甲氧基甲基)苯; 甲基氯苄; 苄基氯甲基醚

Database IDs

• CAS Number: 3587-60-8
• MDL Number: MFCD00000886
• Beilstein Number: 1364034
• PubChem SID: 24848080; 162246729; 24891774
• PubChem CID: 137983

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4627795
• LogD (pH = 7.4): 2.4627795
• Log P: 2.4627795
• Molar Refractivity: 42.2645 cm^3
• Polarizability: 16.52188 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C/14 mmHg(lit.)
• Flash Point: 196 °F; 91 °C
• Density: 1.126 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.527
• Hydrophobicity(logP): 2.533

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-22-23-37/38-41-43-48/22-50; 45-22-23-37/38-41-48/22
• Safety Statements: 53-26-36/37/39-45-61; 53-26-39-45
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H331-H334-H335-H350-H373-H400
• GHS Precautionary statements: P201-P261-P273-P280-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ~60% (NMR); ≥50%; 95%
• Grade: technical
• Impurities: ~10% formaldehyde dibenzylacetal; ~25% benzyl chloride
• Linear Formula: C6H5CH2OCH2Cl

DETAILS

Sigma Aldrich - 13282

Other Notes
Acid protecting group1; Introduction of benzoyloxy- and hydroxymethyl groups2
Packaging
10, 50, 250 mL in glass bottle