2-(1-amino-2-chloroethylidene)propanedinitrile

• ChemBase ID: 41569
• Molecular Formular: C5H4ClN3
• Molecular Mass: 141.55836
• Monoisotopic Mass: 141.00937482
• SMILES: C(=C(N)CCl)(C#N)C#N
• Canonical SMILES: ClCC(=C(C#N)C#N)N
• InChI: InChI=1S/C5H4ClN3/c6-1-5(9)4(2-7)3-8/h1,9H2
• InChIKey: ZJEWRHUVGFTSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-amino-2-chloroethylidene)propanedinitrile
• IUPAC Traditional name: 2-(1-amino-2-chloroethylidene)propanedinitrile
• Synonyms: 2-(1-Amino-2-chloroethylidene)malononitrile

Database IDs

• CAS Number: 118645-77-5
• MDL Number: MFCD00139193
• PubChem SID: 162046332
• PubChem CID: 2735299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27815077
• LogD (pH = 7.4): -0.27815068
• Log P: -0.27815068
• Molar Refractivity: 35.3733 cm^3
• Polarizability: 12.442679 Å^3
• Polar Surface Area: 73.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 °C; 157°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%