3-methoxypropanenitrile

• ChemBase ID: 103394
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: COCCC#N
• Canonical SMILES: COCCC#N
• InChI: InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3
• InChIKey: OOWFYDWAMOKVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypropanenitrile
• IUPAC Traditional name: propanenitrile, 3-methoxy-
• Synonyms: β-Methoxypropionitrile; 3-METHOXYPROPIONITRILE; β-METHOXYPROPIONITRILE; 3-Methoxypropionitrile; 3-methoxypropanenitrile; 3-甲氧基丙腈

Database IDs

• CAS Number: 110-67-8
• EC Number: 203-790-7
• MDL Number: MFCD00001958
• Beilstein Number: 1739284
• PubChem SID: 162090875; 24883911
• PubChem CID: 61032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.102505654
• LogD (pH = 7.4): -0.102505654
• Log P: -0.102505654
• Molar Refractivity: 22.7758 cm^3
• Polarizability: 8.650494 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 139°C; -63°C
• Boiling Point: 164-165 °C(lit.); 164-165°C
• Flash Point: 150.8 °F; 66 °C; 66°C(150°F)
• Density: 0.937 g/mL at 25 °C(lit.); 0.938
• Refractive Index: 1.4030; n20/D 1.403; n20/D 1.403(lit.)
• Hydrophobicity(logP): -0.473

Safety Information

• RTECS: TZ4870000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37; 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H335-H227
• GHS Precautionary statements: P210-P261-P280-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 99%
• Linear Formula: CH3OCH2CH2CN

DETAILS

MP Biomedicals - 02151630

Crystalline

MP Biomedicals - 05206490

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 65290

Packaging
1 L in glass bottle
250 mL in glass bottle