3-(methylamino)propanenitrile

• ChemBase ID: 24415
• Molecular Formular: C4H8N2
• Molecular Mass: 84.11972
• Monoisotopic Mass: 84.06874827
• SMILES: N#CCCNC
• Canonical SMILES: CNCCC#N
• InChI: InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3
• InChIKey: UNIJBMUBHBAUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)propanenitrile
• IUPAC Traditional name: 3-(methylamino)propanenitrile
• Synonyms: N-Methyl-β-alaninenitrile; 3-(Methylamino)propionitrile; 3-(Methylamino)propanenitrile; β-METHYLAMINOPROPIONITRILE; N-甲基-β-丙基腈; 3-甲氨基丙腈

Database IDs

• CAS Number: 693-05-0
• EC Number: 211-740-0
• MDL Number: MFCD00001954
• Beilstein Number: 1699160
• PubChem SID: 160987722; 24896761
• PubChem CID: 69656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8104625
• LogD (pH = 7.4): -1.0805062
• Log P: -0.41993356
• Molar Refractivity: 24.4567 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.899 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: TZ4910000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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: CH3NHCH2CH2CN

DETAILS

MP Biomedicals - 05206516

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M27603

Packaging
100 g in glass bottle