4-methoxybenzonitrile

• ChemBase ID: 80782
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: N#Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C#N
• InChI: InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
• InChIKey: XDJAAZYHCCRJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzonitrile
• IUPAC Traditional name: benzonitrile, 4-methoxy-
• Synonyms: 4-Methoxy-benzonitrile; 1-Cyano-4-methoxybenzene; Aubepinenitrile; p-Cyanoanisole; p-Cyanophenyl Methyl Ether; p-Methoxybenzonitrile; p-Methoxycyanobenzene; p-Methoxyphenyl Cyanide; NSC 3777; NSC 71539; 4-Anisonitrile; 4-Methoxybenzonitrile; 4-Methoxybenzonitrile; p-METHOXYBENZONITRILE; p-Anisonitrile; 4-Cyanoanisole; 4-Methoxybenzonitrile 99%; 4-甲氧基苯甲腈

Database IDs

• CAS Number: 874-90-8
• EC Number: 212-871-6
• MDL Number: MFCD00001818
• Beilstein Number: 508117
• PubChem SID: 24848053; 162067902
• PubChem CID: 70129

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: 14.6731 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59 °C(lit.); 57-60°C; 57-61°C
• Boiling Point: 256-257 °C/765 mmHg(lit.); 256-257°C/765mm; 256-257°C

Safety Information

• Storage Warning: Hygroscopic; Toxic/Harmful
• European Hazard Symbols: X; Irritant (Xi); 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; 22; R:36/37/38
• Safety Statements: 26-36/37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: 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: CH3OC6H4CN

DETAILS

MP Biomedicals - 05210720

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 132470

Packaging
5, 25, 100 g in glass bottle