3-bromo-4-methoxybenzonitrile

• ChemBase ID: 52284
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: C(#N)c1cc(c(cc1)OC)Br
• Canonical SMILES: N#Cc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
• InChIKey: QHWZMDRKTYTPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxybenzonitrile
• IUPAC Traditional name: 3-bromo-4-methoxybenzonitrile
• Synonyms: 3-Bromo-4-methoxybenzonitrile; 2-Bromo-4-cyanoanisole; 3-Bromo-4-methoxybenzonitrile; 3-溴-4-甲氧基苯甲腈

Database IDs

• CAS Number: 117572-79-9
• EC Number: 000-000-0
• MDL Number: MFCD00143097
• Beilstein Number: 3246576
• PubChem SID: 162057047; 24864031
• PubChem CID: 736049

CALCULATED PROPERTIES

• Molar Refractivity: 45.8656 cm^3
• Polarizability: 17.527649 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4404233
• LogD (pH = 7.4): 2.4404233
• Log P: 2.4404233

PROPERTIES

Physical Property

• Melting Point: 120-124°C; 122-124 °C(lit.); 122-124°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• 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: 98%; 99%
• Linear Formula: BrC6H3(OCH3)CN

DETAILS

Sigma Aldrich - 385492

Packaging
10 g in glass bottle