4-formylbenzonitrile

• ChemBase ID: 34701
• Molecular Formular: C8H5NO
• Molecular Mass: 131.1314
• Monoisotopic Mass: 131.03711379
• SMILES: N#Cc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)C#N
• InChI: InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
• InChIKey: WZWIQYMTQZCSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylbenzonitrile
• IUPAC Traditional name: benzonitrile, 4-formyl-
• Synonyms: 4-Formylbenzonitrile; 4-Cyanobenzaldehyde; 4-Cyanobenzaldehyde; p-Cyanobenzaldehyde; 4-Formylbenzonitrile; 4-Formylbenzonitrile; 4-Cyanobenzaldehyde 98%; 4-Cyanobenzaldehyde; 4-氰基苯甲醛; 对氰基苯甲醛; 4-氰基苯甲醛

Database IDs

• CAS Number: 105-07-7
• EC Number: 203-267-3
• MDL Number: MFCD00003376
• Beilstein Number: 606473
• PubChem SID: 24893118; 160998008; 24857110
• PubChem CID: 66042

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: 14.049072 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C; 100-102 °C(lit.); 102 - 103°C; 98-100°C; 99-103°C
• Boiling Point: 133 °C/12 mmHg(lit.); 133°C/12mm; 133°C/12mm
• Hydrophobicity(logP): 1.214

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Store under Argon/Air Sensitive; IRRITANT
• RTECS: CU5250000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H302-H315-H319-H335
• GHS Precautionary statements: P280; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - C89609

Packaging
1, 5, 25 g in glass bottle