2-chloro-6-nitrobenzonitrile

• ChemBase ID: 86956
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: N#Cc1c(cccc1[N+](=O)[O-])Cl
• Canonical SMILES: N#Cc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O2/c8-6-2-1-3-7(10(11)12)5(6)4-9/h1-3H
• InChIKey: ZHLCARBDIRRRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitrobenzonitrile
• IUPAC Traditional name: 2-chloro-6-nitrobenzonitrile
• Synonyms: 3-Chloro-2-cyanonitrobenzene; 2-Chloro-6-nitrobenzonitrile; 6-Chloro-2-nitrobenzonitrile; 2-Chloro-6-nitrobenzonitrile; 6-氯-2-硝基苯甲腈; 2-氯-6-硝基苯甲腈

Database IDs

• CAS Number: 6575-07-1
• EC Number: 229-496-9
• MDL Number: MFCD00007203
• Beilstein Number: 1369781
• PubChem SID: 162074072; 24848388
• PubChem CID: 81053

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: 42.9049 cm^3
• Polarizability: 16.028486 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118 °C(lit.); 118-124°C; 118-124°C; 119 - 121°C
• Hydrophobicity(logP): 1.601

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: ClC6H3(NO2)CN

DETAILS

Sigma Aldrich - 142255

Packaging
5 g in glass bottle