3-chloro-2-fluorobenzonitrile

• ChemBase ID: 12179
• Molecular Formular: C7H3ClFN
• Molecular Mass: 155.5568232
• Monoisotopic Mass: 154.993805
• SMILES: c1cc(c(c(c1)C#N)F)Cl
• Canonical SMILES: N#Cc1cccc(c1F)Cl
• InChI: InChI=1S/C7H3ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
• InChIKey: CHKLNKWJIDQKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluorobenzonitrile
• IUPAC Traditional name: 3-chloro-2-fluorobenzonitrile
• Synonyms: 3-Chloro-2-fluorobenzonitrile; 2-Fluoro-3-chlorobenzonitrile; 3-Chloro-2-fluorobenzonitrile; 3-氯-2-氟苯甲腈; 3-氯-2-氟苯腈

Database IDs

• CAS Number: 94087-40-8
• EC Number: 301-934-4
• MDL Number: MFCD00042206
• PubChem SID: 24880493; 160975486
• PubChem CID: 523100

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5760887
• LogD (pH = 7.4): 2.5760887
• Log P: 2.5760887
• Molar Refractivity: 36.8008 cm^3
• Polarizability: 13.789611 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C(lit.); 40-44°C; 40-44°C
• Flash Point: 163.4 °F; 73 °C; 73°C; 73°C(163°F)
• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• 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; 20/21/22-36/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319; H312-H332
• GHS Precautionary statements: P280; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H3ClFCN

DETAILS

Sigma Aldrich - 569305

Packaging
1 g in glass bottle