2-bromo-5-fluorobenzonitrile

• ChemBase ID: 21463
• Molecular Formular: C7H3BrFN
• Molecular Mass: 200.0078232
• Monoisotopic Mass: 198.94328932
• SMILES: c1(C#N)c(ccc(c1)F)Br
• Canonical SMILES: N#Cc1cc(F)ccc1Br
• InChI: InChI=1S/C7H3BrFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H
• InChIKey: MDHNVHCZDCSTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluorobenzonitrile
• IUPAC Traditional name: 2-bromo-5-fluorobenzonitrile
• Synonyms: 2-Bromo-5-fluorobenzonitrile 99%; 2-Bromo-5-fluorobenzonitrile; 2-Bromo-5-fluorobenzonitrile; 2-溴-5-氟苯甲腈

Database IDs

• CAS Number: 57381-39-2
• EC Number: 260-711-9
• MDL Number: MFCD00142875
• Beilstein Number: 8678330
• PubChem SID: 24877911; 160984770
• PubChem CID: 93654

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: 14.820178 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92°C; 89 - 91°C; 89-91°C; 92-95 °C(lit.)
• Hydrophobicity(logP): 2.581

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic
• 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; 20/21/22-36/37/38
• 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-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 532754

Packaging
25 g in glass bottle