4-(benzyloxy)benzoyl chloride

• ChemBase ID: 56829
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: c1cc(ccc1OCc1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H11ClO2/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: ICEKEZSKMGHZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)benzoyl chloride
• IUPAC Traditional name: 4-(benzyloxy)benzoyl chloride
• Synonyms: 4-Benzyloxybenzoyl chloride; 4-(Benzyloxy)benzoyl chloride; 4-Benzyloxybenzoylchloride; 4-苯甲氧基 苯甲酰氯; 4-苄氧基苯甲酰氯

Database IDs

• CAS Number: 1486-50-6
• MDL Number: MFCD02258041
• PubChem SID: 162061592
• PubChem CID: 3766410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7309601
• LogD (pH = 7.4): 3.7309601
• Log P: 3.7309601
• Molar Refractivity: 68.2485 cm^3
• Polarizability: 26.174314 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-105 °C

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• 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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C14H11ClO2

DETAILS

Sigma Aldrich - 682861

Packaging
1, 5 g in glass bottle