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109-74-0 molecular structure
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butanenitrile

ChemBase ID: 92717
Molecular Formular: C4H7N
Molecular Mass: 69.10508
Monoisotopic Mass: 69.05784923
SMILES and InChIs

SMILES:
N#CCCC
Canonical SMILES:
CCCC#N
InChI:
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
InChIKey:
KVNRLNFWIYMESJ-UHFFFAOYSA-N

Cite this record

CBID:92717 http://www.chembase.cn/molecule-92717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butanenitrile
IUPAC Traditional name
butyronitrile
Synonyms
Butyronitrile
n-BUTYRONITRILE
n-Propyl cyanide
1-Cyanopropane
Propyl cyanide
Butyronitrile
Butanenitrile
Butyronitrile
丙基氰
丁腈
CAS Number
109-74-0
EC Number
203-700-6
MDL Number
MFCD00001968
Beilstein Number
1361452
Merck Index
141597
PubChem SID
162079415
24878315
24846181
PubChem CID
8008
CHEBI ID
51937
Chemspider ID
7717
MeSH Name
N-butyronitrile
Wikipedia Title
Butyronitrile

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.97970766  LogD (pH = 7.4) 0.97970766 
Log P 0.97970766  Molar Refractivity 20.8509 cm3
Polarizability 7.9380903 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colourless expand Show data source
Melting Point
-111.90°C (161.25K) expand Show data source
-112 °C(lit.) expand Show data source
-112°C expand Show data source
-112°C expand Show data source
Boiling Point
115-117 °C(lit.) expand Show data source
115-117°C expand Show data source
115-117°C expand Show data source
116.85 - 118.85°C (390 - 392 K) expand Show data source
Flash Point
18 °C expand Show data source
18°C expand Show data source
18°C(64°F) expand Show data source
64.4 °F expand Show data source
Auto Ignition Point
488 °C expand Show data source
910 °F expand Show data source
Density
0.792 expand Show data source
0.794 expand Show data source
0.794 g/mL at 25 °C(lit.) expand Show data source
0.80 g/ml expand Show data source
794 mg mL-1 expand Show data source
Refractive Index
1.384 expand Show data source
1.3840 expand Show data source
n20/D 1.384 expand Show data source
n20/D 1.384(lit.) expand Show data source
Vapor Pressure
23 mmHg ( 25 °C) expand Show data source
3.1 Pa expand Show data source
Vapor Density
2.4 (vs air) expand Show data source
Henry Constant
190 μmol Pa-1 kg-1 expand Show data source
Heat Capacity
134.2 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-2.579 MJ mol-1 expand Show data source
Std enthalpy of formation
-6.8–-4.8 kJ mol-1 expand Show data source
Storage Warning
Toxic/Highly Flammable expand Show data source
RTECS
ET8750000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2411 expand Show data source
UN2411 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-23/24/25 expand Show data source
R:10-23/24/25 expand Show data source
R11, R23/24/25 expand Show data source
Safety Statements
1/2-16-36/37-45-63 expand Show data source
16-36/37-45-63 expand Show data source
S:45 expand Show data source
S1/2, S16, S36/37, S45, S63 expand Show data source
TSCA Listed
expand Show data source
EU Index
608-005-00-5 expand Show data source
GHS Pictograms
GHS flame expand Show data source
GHS skull and crossbones expand Show data source
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
NFPA704
NFPA 704 diagram
2
2
0
expand Show data source
LD50
50 mg kg-1 (oral, rat) expand Show data source
Explode Limits
1.65–?% expand Show data source
GHS Hazard statements
225, 301, 311, 331 expand Show data source
H225-H301-H311-H331 expand Show data source
GHS Precautionary statements
210, 261, 280, 301+310, 311 expand Show data source
P210-P261-P280-P301 + P310-P311 expand Show data source
P210-P301+P310-P303+P361+P353-P361-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2411 3/PG 2 expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3CH2CH2CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209493 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 538264 external link
Packaging
1 L in glass bottle
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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