7-bromoheptanenitrile

• ChemBase ID: 9465
• Molecular Formular: C7H12BrN
• Molecular Mass: 190.08088
• Monoisotopic Mass: 189.01531139
• SMILES: N#CCCCCCCBr
• Canonical SMILES: BrCCCCCCC#N
• InChI: InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2
• InChIKey: HVVQSKCGHAPHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoheptanenitrile
• IUPAC Traditional name: 7-bromoheptanenitrile
• Synonyms: 7-Bromoheptanenitrile; 7-Bromoheptanenitrile; 7-Bromoheptanonitrile; 6-Bromohexyl cyanide; 7-溴庚腈

Database IDs

• CAS Number: 20965-27-9
• EC Number: 244-128-7
• MDL Number: MFCD00001982
• Beilstein Number: 1748070
• PubChem SID: 160972772; 24854560
• PubChem CID: 88737

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4168222
• LogD (pH = 7.4): 2.4168222
• Log P: 2.4168222
• Molar Refractivity: 42.6171 cm^3
• Polarizability: 16.193464 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115°C/4mm; 140-141 °C/14 mmHg(lit.); 140-141°C/14mm
• Flash Point: >110°C(230°F); 113 °C; 235 °F
• Density: 1.265; 1.265 g/mL at 25 °C(lit.); 1.266
• Refractive Index: 1.4750; n20/D 1.475(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 22-43
• Safety Statements: 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90%; 95%; 95+%; 98%
• Linear Formula: Br(CH2)6CN

DETAILS

Sigma Aldrich - 242470

Packaging
1, 10 g in glass bottle