3-methoxybenzonitrile

• ChemBase ID: 89331
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: N#Cc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C#N
• InChI: InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3
• InChIKey: KLXSUMLEPNAZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzonitrile
• IUPAC Traditional name: 3-methoxybenzonitrile
• Synonyms: 3-Cyanoanisole; m-Anisonitrile; 3-Methoxybenzonitrile 99%; 3-Methoxybenzonitrile; 3-Methoxybenzonitrile; 3-甲氧基苯甲腈

Database IDs

• CAS Number: 1527-89-5
• EC Number: 216-201-3
• MDL Number: MFCD00001801
• Beilstein Number: 1932666
• PubChem SID: 162076211; 24851421
• PubChem CID: 73712

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: 14.673912 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystal
• Melting Point: 22-24°C; 22-24°C
• Boiling Point: 110-111°C/12mm; 110-112°C/12mm; 111-112 °C/13 mmHg(lit.)
• Flash Point: 105 °C; 105°C; 105°C(221°F); 221 °F
• Density: 1.089; 1.089 g/mL at 25 °C(lit.)
• Refractive Index: 1.5402; n20/D 1.5402(lit.)
• Hydrophobicity(logP): 1.819

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• 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; 20/21/22-36/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 190233

Packaging
5, 25 g in glass bottle