2-amino-3-chloro-5-nitrobenzonitrile

• ChemBase ID: 142291
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1c(cc(c(c1C#N)N)Cl)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(cc(c1N)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
• InChIKey: XVYNBLCPQVDRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chloro-5-nitrobenzonitrile
• IUPAC Traditional name: 2-amino-3-chloro-5-nitrobenzonitrile
• Synonyms: 2-Cyano-6-chloro-4-nitroaniline; 2-Amino-3-chloro-5-nitrobenzonitrile; 2-氰基-4-硝基-6-氯苯胺; 2-氨基-3-氯-5-硝基苯甲腈

Database IDs

• CAS Number: 20352-84-5
• EC Number: 243-760-0
• MDL Number: MFCD00126957
• PubChem SID: 162236521; 24883228
• PubChem CID: 88504

CALCULATED PROPERTIES

• Acid pKa: 14.7872095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5444449
• LogD (pH = 7.4): 1.5444449
• Log P: 1.5444449
• Molar Refractivity: 48.6095 cm^3
• Polarizability: 17.187698 Å^3
• Polar Surface Area: 95.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-187 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H317-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: O2NC6H2(Cl)(NH2)CN

DETAILS

Sigma Aldrich - 642835

Packaging
5, 25 g in glass bottle