3,5-dimethoxybenzonitrile

• ChemBase ID: 70600
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(#N)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C#N
• InChI: InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3
• InChIKey: NVTHWSJNXVDIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxybenzonitrile
• IUPAC Traditional name: benzonitrile, 3,5-dimethoxy-
• Synonyms: 1-Cyano-3,5-dimethoxybenzene; 3,5-Dimethoxybenzonitrile; 3,5-Dimethoxybenzonitrile; 3,5-二甲氧基苯甲腈

Database IDs

• CAS Number: 19179-31-8
• EC Number: 242-858-0
• MDL Number: MFCD00001804
• PubChem SID: 162036315; 24893257
• PubChem CID: 29482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5139995
• LogD (pH = 7.4): 1.5139995
• Log P: 1.5139995
• Molar Refractivity: 44.706 cm^3
• Polarizability: 17.195948 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89 °C(lit.); 87-89°C; 87-89°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• RTECS: DI4355800
• 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; 20/21/22-36/37/38; R:36/37/38
• Safety Statements: 26-36; 9-36/37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: (CH3O)2C6H3CN

DETAILS

MP Biomedicals - 05201022

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D132330

Packaging
25 g in glass bottle