3-formylbenzonitrile

• ChemBase ID: 69400
• Molecular Formular: C8H5NO
• Molecular Mass: 131.1314
• Monoisotopic Mass: 131.03711379
• SMILES: C(=O)c1cc(ccc1)C#N
• Canonical SMILES: O=Cc1cccc(c1)C#N
• InChI: InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
• InChIKey: HGZJJKZPPMFIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylbenzonitrile
• IUPAC Traditional name: M-cyanobenazldehyde
• Synonyms: m-Cyanobenzaldehyde; 3-Formylbenzonitrile; 3-Cyanobenzaldehyde; 3-Cyanobenzaldehyde; 3-Formylbenzonitrile; 3-Formylbenzonitrile; 3-Cyanobenzaldehyde; 3-氰基苯甲醛; 3-甲酰基苯腈; 3-氰基苯甲醛

Database IDs

• CAS Number: 24964-64-5
• EC Number: 246-549-1
• MDL Number: MFCD00003344
• Beilstein Number: 2205751
• PubChem SID: 24848772; 162035126
• PubChem CID: 90670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5418444
• LogD (pH = 7.4): 1.5418444
• Log P: 1.5418444
• Molar Refractivity: 38.3636 cm^3
• Polarizability: 14.048954 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 78°C; 75-78 °C(lit.); 75-78°C; 75-79°C; 76-79 °C
• Boiling Point: 209-210°C; 210 °C(lit.); 210°C
• Hydrophobicity(logP): 1.214

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: NCC6H4CHO

DETAILS

Sigma Aldrich - 146250

Packaging
1, 5, 25 g in glass bottle