3-bromo-4-fluorobenzonitrile

• ChemBase ID: 6873
• Molecular Formular: C7H3BrFN
• Molecular Mass: 200.0078232
• Monoisotopic Mass: 198.94328932
• SMILES: C(#N)c1cc(c(cc1)F)Br
• Canonical SMILES: N#Cc1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
• InChIKey: JKCYKISVUIVZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluorobenzonitrile
• IUPAC Traditional name: 3-bromo-4-fluorobenzonitrile
• Synonyms: 3-Bromo-4-fluorobenzonitrile; 5-Cyano-2-fluorobromobenzene; 3-Bromo-4-fluorobenzonitrile 98%; 3-Bromo-4-fluorobenzonitrile; 3-溴-4-氟苯甲腈

Database IDs

• CAS Number: 79630-23-2
• EC Number: 279-200-7
• MDL Number: MFCD00055432
• Beilstein Number: 8198509
• PubChem SID: 160970180; 24874745
• PubChem CID: 123579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7407966
• LogD (pH = 7.4): 2.7407966
• Log P: 2.7407966
• Molar Refractivity: 39.6188 cm^3
• Polarizability: 14.822256 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C; 53-58°C; 54 - 55°C; 54-58 °F(lit.); 54-58°C
• Boiling Point: 134-136°C/33mm; 134-136°C/33mm
• Hydrophobicity(logP): 2.581

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful/Irritant/Light Sensitive
• 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
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(F)CN

DETAILS

Sigma Aldrich - 571512

Packaging
25 g in glass bottle