2-(dimethylamino)-5-formylbenzonitrile

• ChemBase ID: 54629
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(c(ccc(c1)C=O)N(C)C)C#N
• Canonical SMILES: N#Cc1cc(C=O)ccc1N(C)C
• InChI: InChI=1S/C10H10N2O/c1-12(2)10-4-3-8(7-13)5-9(10)6-11/h3-5,7H,1-2H3
• InChIKey: QFGBDJDMBCDTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-5-formylbenzonitrile
• IUPAC Traditional name: 2-(dimethylamino)-5-formylbenzonitrile
• Synonyms: 3-Cyano-4-(dimethylamino)benzaldehyde; 2-Cyano-N,N-dimethyl-4-formylaniline; 2-(Dimethylamino)-5-formylbenzonitrile 95+%; 2-(Dimethylamino)-5-formylbenzonitrile

Database IDs

• CAS Number: 100655-27-4
• MDL Number: MFCD01313826
• PubChem SID: 162059392
• PubChem CID: 44717106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6498843
• LogD (pH = 7.4): 1.6498882
• Log P: 1.6498882
• Molar Refractivity: 52.7922 cm^3
• Polarizability: 18.87251 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%