4-chloro-3,5-dinitrobenzonitrile

• ChemBase ID: 145520
• Molecular Formular: C7H2ClN3O4
• Molecular Mass: 227.56148
• Monoisotopic Mass: 226.97338324
• SMILES: c1c(cc(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
• InChIKey: SCGDEDHSPCXGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-dinitrobenzonitrile
• IUPAC Traditional name: 4-chloro-3,5-dinitrobenzonitrile
• Synonyms: 4-Chloro-3,5-dinitrobenzonitrile; 4-氯-3,5-二硝基苯甲腈

Database IDs

• CAS Number: 1930-72-9
• EC Number: 217-686-4
• MDL Number: MFCD00007067
• Beilstein Number: 1990451
• PubChem SID: 24892654; 162239725
• PubChem CID: 16008

CALCULATED PROPERTIES

• Acid pKa: 18.344166
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.313355
• LogD (pH = 7.4): 2.313355
• Log P: 2.313355
• Molar Refractivity: 49.2254 cm^3
• Polarizability: 18.155207 Å^3
• Polar Surface Area: 110.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140.5-141 °C(lit.); 140-142°C

Safety Information

• RTECS: DI2990000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H2(NO2)2CN

DETAILS

Sigma Aldrich - C38958

Packaging
10 g in glass bottle