5-chloro-2-nitrobenzonitrile

• ChemBase ID: 145835
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: c1cc(c(cc1Cl)C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
• InChIKey: HPWJUEZFOUOUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-nitrobenzonitrile
• IUPAC Traditional name: 5-chloro-2-nitrobenzonitrile
• Synonyms: 5-Chloro-2-nitrobenzonitrile; 2-nitro-5-chlorobenzonitrile; 5-氯-2-硝基苯甲腈

Database IDs

• CAS Number: 34662-31-2
• EC Number: 252-132-5
• MDL Number: MFCD00007286
• PubChem SID: 162240037; 24847230
• PubChem CID: 100506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.373371
• LogD (pH = 7.4): 2.373371
• Log P: 2.373371
• Molar Refractivity: 43.9091 cm^3
• Polarizability: 16.014662 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Linear Formula: ClC6H3(NO2)CN

DETAILS

Sigma Aldrich - 115614

Packaging
5, 10 g in glass bottle