Home > Compound List > Compound details
150163-13-6 molecular structure
click picture or here to close

3-bromo-2-methylprop-2-enenitrile

ChemBase ID: 148684
Molecular Formular: C4H4BrN
Molecular Mass: 145.98526
Monoisotopic Mass: 144.95271113
SMILES and InChIs

SMILES:
C/C(=C\Br)/C#N
Canonical SMILES:
C/C(=C\Br)/C#N
InChI:
InChI=1S/C4H4BrN/c1-4(2-5)3-6/h2H,1H3
InChIKey:
VAVDVRKEPBGVMB-UHFFFAOYSA-N

Cite this record

CBID:148684 http://www.chembase.cn/molecule-148684.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2-methylprop-2-enenitrile
IUPAC Traditional name
3-bromo-2-methylprop-2-enenitrile
Synonyms
3-Bromo-2-methylacrylonitrile, mixture of cis and trans
3-溴-2-甲基丙烯腈,顺式和反式混合物
CAS Number
150163-13-6
MDL Number
MFCD00010382
PubChem SID
24856675
162242859
PubChem CID
6370992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
275859 external link Add to cart Please log in.
Data Source Data ID
PubChem 6370992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6350188  LogD (pH = 7.4) 1.6350188 
Log P 1.6350188  Molar Refractivity 28.2474 cm3
Polarizability 10.565428 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)
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
Density
1.51 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.496(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3276 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 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 3 expand Show data source
Purity
98% expand Show data source
Linear Formula
BrCH=C(CH3)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 275859 external link
Packaging
1 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