N'-cyano-2-(3,4-dichlorophenyl)ethanimidamide

• ChemBase ID: 145452
• Molecular Formular: C9H7Cl2N3
• Molecular Mass: 228.07798
• Monoisotopic Mass: 227.0017026
• SMILES: c1cc(c(cc1C/C(=N/C#N)/N)Cl)Cl
• Canonical SMILES: N#C/N=C(/Cc1ccc(c(c1)Cl)Cl)\N
• InChI: InChI=1S/C9H7Cl2N3/c10-7-2-1-6(3-8(7)11)4-9(13)14-5-12/h1-3H,4H2,(H2,13,14)
• InChIKey: FPJZOLMBOBRFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyano-2-(3,4-dichlorophenyl)ethanimidamide
• IUPAC Traditional name: N'-cyano-2-(3,4-dichlorophenyl)ethanimidamide
• Synonyms: α-(Cyanoimino)-3,4-dichlorophenethylamine; α-(氰基亚氨基)-3,4-二氯苯乙胺

Database IDs

• CAS Number: 55770-03-1
• MDL Number: MFCD00009975
• PubChem SID: 24854518; 162239658
• PubChem CID: 614844

CALCULATED PROPERTIES

• Acid pKa: 18.999292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2642293
• LogD (pH = 7.4): 2.2858784
• Log P: 2.2861617
• Molar Refractivity: 56.8322 cm^3
• Polarizability: 21.383831 Å^3
• Polar Surface Area: 62.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 99%
• Linear Formula: Cl2C6H3CH2C(=NCN)NH2