3-chloro-5-fluorobenzonitrile

• ChemBase ID: 70141
• Molecular Formular: C7H3ClFN
• Molecular Mass: 155.5568232
• Monoisotopic Mass: 154.993805
• SMILES: C(#N)c1cc(cc(c1)F)Cl
• Canonical SMILES: N#Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C7H3ClFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• InChIKey: GIKLRWNRBOLRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluorobenzonitrile
• IUPAC Traditional name: 3-chloro-5-fluorobenzonitrile
• Synonyms: 3-Chloro-5-fluorobenzonitrile; 3-Chloro-5-fluorobenzonitrile; 3-氯-5-氟苯甲腈; 3-氯-5-氟苯腈

Database IDs

• CAS Number: 327056-73-5
• MDL Number: MFCD03407967
• PubChem SID: 24884087; 162035866
• PubChem CID: 2734841

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: 13.766998 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-59 °C(lit.); 54-59°C; 54-59°C
• Flash Point: 192.2 °F; 89 °C; 89°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClC6H3(F)CN

DETAILS

Sigma Aldrich - 655171

Packaging
5, 25 g in glass bottle