3-(benzyloxy)benzoyl chloride

• ChemBase ID: 56828
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: c1cc(cc(c1)OCc1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H11ClO2/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2
• InChIKey: HPVUGOBQRQUWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)benzoyl chloride
• IUPAC Traditional name: 3-(benzyloxy)benzoyl chloride
• Synonyms: 3-Benzyloxybenzoic acid chloride; 3-Benzyloxybenzoyl chloride; 3-(Benzyloxy)benzoyl chloride; 3-苄氧基苯甲酰氯; 3-苯甲氧基苯甲酰氯

Database IDs

• CAS Number: 61535-46-4
• MDL Number: MFCD02258040
• PubChem SID: 162061591
• PubChem CID: 4995375

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: 26.175001 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C; 40-43 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-50/53
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H400
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), 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: 94%; 95%; 97%
• Empirical Formula (Hill Notation): C14H11ClO2

DETAILS

Sigma Aldrich - 682853

Application
Reactant for:
• Preparation of dihydroquinolinones and tetrahydroquinazolinones as potent kinesin spindle protein inhibitors and potential antitumor agents1
• Preparation of carbamate derivatives as fatty acid amide hydrolase inhibitors2

Sigma Aldrich - 707600

Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of dihydroquinolinones and tetrahydroquinazolinones as potent kinesin spindle protein inhibitors and potential antitumor agents1
• Preparation of carbamate derivatives as fatty acid amide hydrolase inhibitors2