2-methoxybenzonitrile

• ChemBase ID: 69547
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: C(#N)c1c(cccc1)OC
• Canonical SMILES: N#Cc1ccccc1OC
• InChI: InChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3
• InChIKey: FSTPMFASNVISBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybenzonitrile
• IUPAC Traditional name: 2-methoxy-benzonitrile
• Synonyms: 2-Methoxybenzonitrile; 2-Cyanoanisole; 2-Methoxybenzonitrile; O-METHOXYBENZONITRILE; o-Anisonitrile; 2-甲氧基苯甲腈

Database IDs

• CAS Number: 20771-60-2; 6609-56-9
• EC Number: 229-559-0
• MDL Number: MFCD00001783
• Beilstein Number: 2207134
• PubChem SID: 24853849; 162035273
• PubChem CID: 81086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6716708
• LogD (pH = 7.4): 1.6716708
• Log P: 1.6716708
• Molar Refractivity: 38.2428 cm^3
• Polarizability: 14.676005 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid
• Boiling Point: 135 °C/12 mmHg(lit.); 140°C/18mm; 256°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.093; 1.093 g/mL at 25 °C(lit.)
• Refractive Index: 1.5465; n20/D 1.5465(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: CH3OC6H4CN

DETAILS

MP Biomedicals - 05208408

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 231231

Packaging
5, 25 g in glass bottle