5-chloro-2-fluorobenzonitrile

• ChemBase ID: 7155
• Molecular Formular: C7H3ClFN
• Molecular Mass: 155.5568232
• Monoisotopic Mass: 154.993805
• SMILES: c1(ccc(c(c1)C#N)F)Cl
• Canonical SMILES: N#Cc1cc(Cl)ccc1F
• InChI: InChI=1S/C7H3ClFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
• InChIKey: GJNJDELEHIGPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluorobenzonitrile
• IUPAC Traditional name: 5-chloro-2-fluorobenzonitrile
• Synonyms: 5-Chloro-2-fluorobenzonitrile; 5-Chloro-2-fluorobenzonitrile; 2-Fluoro-5-chlorobenzonitrile; 5-氯-2-氟苯甲腈

Database IDs

• CAS Number: 57381-34-7
• EC Number: 260-710-3
• MDL Number: MFCD01631434
• PubChem SID: 160970462; 24879051
• PubChem CID: 93653

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: 13.760616 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69°C; 67-70 °C(lit.); 67-70°C
• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• 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; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H311-H302-H332-H315-H319
• 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%; 97+%
• Linear Formula: ClC6H3(F)CN

DETAILS

Sigma Aldrich - 548693

Packaging
1, 5 g in glass bottle