3-chloro-4-fluorobenzonitrile

• ChemBase ID: 7455
• Molecular Formular: C7H3ClFN
• Molecular Mass: 155.5568232
• Monoisotopic Mass: 154.993805
• SMILES: C(#N)c1cc(Cl)c(F)cc1
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H3ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
• InChIKey: VAHXXQJJZKBZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzonitrile
• IUPAC Traditional name: 3-chloro-4-fluorobenzonitrile
• Synonyms: 3-Chloro-4-fluorobenzonitrile; 3-Chloro-4-fluorobenzonitrile; 3-Chloro-4-fluorobenzonitrile 99%; 3-氯-4-氟苯甲腈

Database IDs

• CAS Number: 117482-84-5
• EC Number: 000-000-0
• MDL Number: MFCD00015431
• Beilstein Number: 4740501
• PubChem SID: 160970762; 24863454
• PubChem CID: 145525

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: 13.788093 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C; 68-72°C; 69-71 °C(lit.)
• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: IRRITANT, TOXIC; 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: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%; 99%
• Linear Formula: ClC6H3(F)CN

DETAILS

MP Biomedicals - 05202135

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 376582

Packaging
1, 5 g in glass bottle