6-(dimethylamino)-2-fluoro-3-formylbenzonitrile

• ChemBase ID: 6849
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: c1cc(c(c(c1C=O)F)C#N)N(C)C
• Canonical SMILES: N#Cc1c(F)c(C=O)ccc1N(C)C
• InChI: InChI=1S/C10H9FN2O/c1-13(2)9-4-3-7(6-14)10(11)8(9)5-12/h3-4,6H,1-2H3
• InChIKey: ZGQREXNGDAXSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-2-fluoro-3-formylbenzonitrile
• IUPAC Traditional name: 6-(dimethylamino)-2-fluoro-3-formylbenzonitrile
• Synonyms: 3-Cyano-4-dimethylamino-2-fluorobenzaldehyde; 3-Cyano-4-(dimethylamino)-2-fluorobenzaldehyde; 2-Cyano-N,N-dimethyl-3-fluoro-4-formylaniline; 6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile 97%; 6-(dimethylamino)-2-fluoro-3-formylbenzonitrile

Database IDs

• CAS Number: 148901-53-5
• MDL Number: MFCD00052668
• PubChem SID: 160970156
• PubChem CID: 2736728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7925899
• LogD (pH = 7.4): 1.7925901
• Log P: 1.7925901
• Molar Refractivity: 53.0086 cm^3
• Polarizability: 18.580406 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: TOXIC; Toxic/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%