Home > Compound List > Compound details
3395-91-3 molecular structure
click picture or here to close

methyl 3-bromopropanoate

ChemBase ID: 108675
Molecular Formular: C4H7BrO2
Molecular Mass: 167.00118
Monoisotopic Mass: 165.96294146
SMILES and InChIs

SMILES:
COC(=O)CCBr
Canonical SMILES:
COC(=O)CCBr
InChI:
InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
InChIKey:
KQEVIFKPZOGBMZ-UHFFFAOYSA-N

Cite this record

CBID:108675 http://www.chembase.cn/molecule-108675.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-bromopropanoate
IUPAC Traditional name
methyl 3-bromopropanoate
Synonyms
3-Bromopropionic acid methyl ester
METHYL β-BROMOPROPIONATE
Methyl 3-bromopropionate
methyl 3-bromopropanoate
3-溴丙酸甲酯
CAS Number
3395-91-3
EC Number
222-247-5
MDL Number
MFCD00000250
Beilstein Number
1742949
PubChem SID
24854554
162095514
24850984
PubChem CID
76934

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.88240016  LogD (pH = 7.4) 0.88240016 
Log P 0.88240016  Molar Refractivity 29.8489 cm3
Polarizability 11.859339 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171 - 175°C expand Show data source
Boiling Point
58-60°C/12mm expand Show data source
64-66 °C/18 mmHg(lit.) expand Show data source
Flash Point
167 °F expand Show data source
75 °C expand Show data source
75°C(167°F) expand Show data source
Density
1.53 g/mL at 25 °C(lit.) expand Show data source
1.530 expand Show data source
Refractive Index
1.4580 expand Show data source
n20/D 1.458(lit.) expand Show data source
n20/D 1.459 expand Show data source
Hydrophobicity(logP)
0.914 expand Show data source
RTECS
UA2451790 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335-H227 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-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
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrCH2CH2COOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208281 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 242373 external link
Packaging
5, 25, 100 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