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2417-90-5 molecular structure
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3-bromopropanenitrile

ChemBase ID: 107008
Molecular Formular: C3H4BrN
Molecular Mass: 133.97456
Monoisotopic Mass: 132.95271113
SMILES and InChIs

SMILES:
BrCCC#N
Canonical SMILES:
BrCCC#N
InChI:
InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
InChIKey:
CQZIEDXCLQOOEH-UHFFFAOYSA-N

Cite this record

CBID:107008 http://www.chembase.cn/molecule-107008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromopropanenitrile
IUPAC Traditional name
propanenitrile, 3-bromo-
Synonyms
3-Bromopropionitrile
β-BROMOPROPIONONITRILE
2-Cyanoethyl bromide
3-bromopropanenitrile
3-溴丙腈
CAS Number
2417-90-5
EC Number
219-332-4
MDL Number
MFCD00001951
Beilstein Number
1738565
PubChem SID
24846898
162093148
PubChem CID
17020

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.79445493  LogD (pH = 7.4) 0.79445493 
Log P 0.79445493  Molar Refractivity 24.0591 cm3
Polarizability 9.039555 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)
Boiling Point
200°C expand Show data source
76-78 °C/10 mmHg(lit.) expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
97°C(206°F) expand Show data source
Density
1.615 expand Show data source
1.615 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4810 expand Show data source
n20/D 1.481 expand Show data source
n20/D 1.481(lit.) expand Show data source
RTECS
UG1050000 expand Show data source
European Hazard Symbols
Toxic 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
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
III expand Show data source
Risk Statements
23/24/25-36/37/38 expand Show data source
25-36/37/38 expand Show data source
Safety Statements
26-36/37-45 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-H315-H319-H335 expand Show data source
H301-H311-H315-H319-H331-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-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 3276 6.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrCH2CH2CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202204 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 109231 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reagent for protection of thiols (K 2 CO 3 - DMF) as S-2-cyanoethyl thioethers. Deprotection can be effected with conc. ammonia: Nucleic Acids Res., 19, 5719 (1991), K 2 CO 3 /NaBH 4 in DMF: Tetrahedron Lett., 27, 203 (1986), or KO-t-Bu - DMF: Bull. Chem. Soc. Jpn., 63, 829 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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