3-[(2-cyanoethyl)(4-formylphenyl)amino]propanenitrile

• ChemBase ID: 136812
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c1cc(ccc1C=O)N(CCC#N)CCC#N
• Canonical SMILES: O=Cc1ccc(cc1)N(CCC#N)CCC#N
• InChI: InChI=1S/C13H13N3O/c14-7-1-9-16(10-2-8-15)13-5-3-12(11-17)4-6-13/h3-6,11H,1-2,9-10H2
• InChIKey: VWILPRABHZNINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)(4-formylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-cyanoethyl)(4-formylphenyl)amino]propanenitrile
• Synonyms: 3,3′-(4-Formylphenylimino)dipropionitrile; 3,3′-(4-甲酰苯基亚氨基)二丙腈

Database IDs

• CAS Number: 17354-79-9
• EC Number: 241-382-0
• MDL Number: MFCD00021068
• PubChem SID: 162231080
• PubChem CID: 87070

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3396538
• LogD (pH = 7.4): 1.3396815
• Log P: 1.3396819
• Molar Refractivity: 66.5972 cm^3
• Polarizability: 24.097288 Å^3
• Polar Surface Area: 67.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H13N3O