heptanenitrile

• ChemBase ID: 74504
• Molecular Formular: C7H13N
• Molecular Mass: 111.18482
• Monoisotopic Mass: 111.10479942
• SMILES: N#CCCCCCC
• Canonical SMILES: CCCCCCC#N
• InChI: InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
• InChIKey: SDAXRHHPNYTELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptanenitrile
• IUPAC Traditional name: heptanenitrile
• Synonyms: n-Heptanoic acid nitrile; HEPTANONITRILE; Heptanenitrile; Enanthonitrile; Heptanonitrile; 正庚腈; 庚腈

Database IDs

• CAS Number: 1885-40-1; 629-08-3
• EC Number: 211-071-4
• MDL Number: MFCD00039503
• Beilstein Number: 1740405
• PubChem SID: 24865278; 162039423
• PubChem CID: 12372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3134136
• LogD (pH = 7.4): 2.3134136
• Log P: 2.3134136
• Molar Refractivity: 34.6539 cm^3
• Polarizability: 13.471129 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -64 °C(lit.); -64°C; -64°C
• Boiling Point: 186-187 °C(lit.); 186-187°C; 186-187°C
• Flash Point: 136.4 °F; 58 °C; 58°C(136°F)
• Density: 0.81 g/mL at 25 °C(lit.); 0.810
• Refractive Index: 1.4150; n20/D 1.419(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36; 9-23-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H331-H302-H312-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P405-P501A; 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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)5CN

DETAILS

MP Biomedicals - 05211552

MP Biomedicals Rare Chemical collection