Home > Compound List > Compound details
542-76-7 molecular structure
click picture or here to close

3-chloropropanenitrile

ChemBase ID: 125370
Molecular Formular: C3H4ClN
Molecular Mass: 89.52356
Monoisotopic Mass: 89.00322681
SMILES and InChIs

SMILES:
ClCCC#N
Canonical SMILES:
ClCCC#N
InChI:
InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
InChIKey:
GNHMRTZZNHZDDM-UHFFFAOYSA-N

Cite this record

CBID:125370 http://www.chembase.cn/molecule-125370.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloropropanenitrile
IUPAC Traditional name
3-chloropropionitrile
Synonyms
1-Chloro-2-cyanoethane
β-Chloropropionitrile
3-Chloropropionitrile
3-Chloropropionitrile
3-氯丙腈
CAS Number
542-76-7
EC Number
208-827-0
MDL Number
MFCD00001952
Beilstein Number
1098454
Merck Index
142160
PubChem SID
24892911
162219720
PubChem CID
10963
Chemspider ID
10498
Wikipedia Title
3-Chloropropionitrile

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6089597  LogD (pH = 7.4) 0.6089597 
Log P 0.6089597  Molar Refractivity 21.0756 cm3
Polarizability 7.9784846 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)
Melting Point
-51°C expand Show data source
-52--50 °C(lit.) expand Show data source
Boiling Point
174-176 °C(lit.) expand Show data source
174-176°C expand Show data source
Flash Point
181.4 °F expand Show data source
75°C(167°F) expand Show data source
83 °C expand Show data source
Density
1.143 expand Show data source
1.144 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4380 expand Show data source
n20/D 1.438 expand Show data source
n20/D 1.438(lit.) expand Show data source
RTECS
UG1400000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
3276 expand Show data source
UN3276 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
23-28 expand Show data source
28 expand Show data source
Safety Statements
20-28-36/37-45 expand Show data source
36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H331 expand Show data source
H301-H227 expand Show data source
GHS Precautionary statements
P210-P280-P301+P310-P321-P405-P501A expand Show data source
P261-P264-P301 + P310-P311 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 3276 6.1/PG 2 expand Show data source
Purity
≥95.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClCH2CH2CN expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C69101 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle