2-formylbenzonitrile

• ChemBase ID: 69467
• Molecular Formular: C8H5NO
• Molecular Mass: 131.1314
• Monoisotopic Mass: 131.03711379
• SMILES: C(=O)c1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1C=O
• InChI: InChI=1S/C8H5NO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,6H
• InChIKey: QVTPWONEVZJCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formylbenzonitrile
• IUPAC Traditional name: 2-formylbenzonitrile
• Synonyms: 2-Cyanobenzaldehyde; 2-Cyanobenzaldehyde; 2-Formylbenzonitrile; 2-Cyanobenzaldehyde; 2-Formylbenzonitrile; o-Cyanobenzaldehyde; Phthalaldehydonitrile; 2-氰基苯甲醛; 2-氰苯甲醛

Database IDs

• CAS Number: 7468-67-9
• MDL Number: MFCD00017503
• PubChem SID: 24861495; 162035193
• PubChem CID: 101209

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: 14.051395 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 102-106°C; 103-105 °C(lit.); 103-105°C; 103-105°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Air Sensitive; IRRITANT; Toxic/Harmful/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: NCC6H4CHO

DETAILS

Sigma Aldrich - 349089

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - C962270

This compound can act as a crosslinker to protein kinase, which is responsible for thousands of phosphorylation events in the phosphoproteome.

REFERENCES

• Statsuk, A., et al.: J. Am. Chem. Soc., 130, 17568 (2008)