2-bromo-4-fluorobenzonitrile

• ChemBase ID: 12360
• Molecular Formular: C7H3BrFN
• Molecular Mass: 200.0078232
• Monoisotopic Mass: 198.94328932
• SMILES: c1c(cc(c(c1)C#N)Br)F
• Canonical SMILES: N#Cc1ccc(cc1Br)F
• InChI: InChI=1S/C7H3BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
• InChIKey: MNNDREXLRLDWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36282-26-5
• EC Number: 252-949-7
• MDL Number: MFCD00672924
• Beilstein Number: 1940597
• PubChem SID: 160975667
• PubChem CID: 118939

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: 14.819804 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78°C; 74-79 °C; 77 - 79°C; 77-78°C
• Flash Point: >110°C
• 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: 26-36/37; 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

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H3BrFN

DETAILS

Sigma Aldrich - 736031

Packaging
5, 25 g in glass bottle