benzyl formate

• ChemBase ID: 4137
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=COCc1ccccc1
• Canonical SMILES: O=COCc1ccccc1
• InChI: InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: UYWQUFXKFGHYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl formate
• IUPAC Traditional name: benzyl formate; formic acid benzyl ester
• Synonyms: Formic acid benzyl ester; Benzyl formate; Formic Acid Benzyl Ester; BENZYL FORMATE; 甲酸苄酯

Database IDs

• CAS Number: 104-57-4
• EC Number: 203-214-4
• MDL Number: MFCD00014128
• Beilstein Number: 2041319
• Merck Index: 141134
• PubChem SID: 46506285; 24900883; 160967569
• PubChem CID: 7708
• FEMA ID: 2145
• Council of Europe Number: 344
• Flavis Number: 9.077

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5983227
• LogD (pH = 7.4): 1.5983227
• Log P: 1.5983227
• Molar Refractivity: 37.5349 cm^3
• Polarizability: 14.768285 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -1.79
• Solubility (Water): 2.20e+00 g/l

PROPERTIES

Physical Property

• Boiling Point: 201-203°C; 203 °C(lit.); 203-205°C
• Flash Point: 179.6 °F; 82 °C; 94°C(201°F)
• Density: 1.081 g/mL; 1.088 g/mL at 25 °C(lit.); 1.090
• Refractive Index: 1.5120; n20/D 1.511(lit.)
• Organoleptic: apricot; floral; fruity; meaty; pineapple; sweet

Safety Information

• RTECS: LQ5400000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21/22; R:22-27
• Safety Statements: 23-36/37; 36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311; H302-H312
• GHS Precautionary statements: P280; P280-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 95+%; 97%
• Grade: Kosher; NI
• Linear Formula: HCO2CH2C6H5

DETAILS

MP Biomedicals - 05207269

MP Biomedicals Rare Chemical collection

DrugBank - DB04569

Drug information: experimental

Sigma Aldrich - W214507

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum