benzyl cyanoformate

• ChemBase ID: 146406
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1ccc(cc1)COC(=O)C#N
• Canonical SMILES: N#CC(=O)OCc1ccccc1
• InChI: InChI=1S/C9H7NO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,7H2
• InChIKey: GDZIODIYBLTRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl cyanoformate
• IUPAC Traditional name: benzyl cyanoformate
• Synonyms: Cyanoformic acid benzyl ester; Benzyl cyanoformate; 氰基甲酸苄酯; 苄基氰基甲酸酯

Database IDs

• CAS Number: 5532-86-5
• EC Number: 226-880-8
• MDL Number: MFCD00001835
• Beilstein Number: 1947475
• PubChem SID: 24857091; 24859271; 162240603
• PubChem CID: 79660

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0645645
• LogD (pH = 7.4): 2.0645645
• Log P: 2.0645645
• Molar Refractivity: 42.7996 cm^3
• Polarizability: 16.464127 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Boiling Point: 66-67 °C/0.6 mmHg(lit.)
• Flash Point: 103 °C; 217.4 °F
• Density: 1.105 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.505; n20/D 1.505(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2927 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: NCCO2CH2C6H5

DETAILS

Sigma Aldrich - 320587

Packaging
5 g in glass bottle