N-benzylformamide

• ChemBase ID: 2215
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: O=CNCc1ccccc1
• Canonical SMILES: O=CNCc1ccccc1
• InChI: InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
• InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzylformamide
• IUPAC Traditional name: N-benzylformamide
• Synonyms: N-Benzylformamide; N-Benzylformamide; N-BENZYLNICOTINAMIDE; N-Formylbenzylamine; N-苄基甲酰胺

Database IDs

• CAS Number: 2503-55-1; 6343-54-0
• EC Number: 228-739-6
• MDL Number: MFCD00003281
• PubChem SID: 160965668; 46506926
• PubChem CID: 80654

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.111048
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8691621
• LogD (pH = 7.4): 0.86916214
• Log P: 0.86916214
• Molar Refractivity: 39.4847 cm^3
• Polarizability: 15.21547 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.08
• LOG S: -1.53
• Solubility (Water): 3.97e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 60-61 °C(lit.); 60-61°C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41-43-52/53
• Safety Statements: 26-36/37/39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: HCONHCH2C6H5

DETAILS

MP Biomedicals - 05204455

MP Biomedicals Rare Chemical collection

DrugBank - DB02481

Drug information: experimental