Home > Compound List > Compound details
620-72-4 molecular structure
click picture or here to close

phenyl 2-bromoacetate

ChemBase ID: 148566
Molecular Formular: C8H7BrO2
Molecular Mass: 215.04398
Monoisotopic Mass: 213.96294146
SMILES and InChIs

SMILES:
c1ccc(cc1)OC(=O)CBr
Canonical SMILES:
BrCC(=O)Oc1ccccc1
InChI:
InChI=1S/C8H7BrO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey:
UEWYUCGVQMZMGY-UHFFFAOYSA-N

Cite this record

CBID:148566 http://www.chembase.cn/molecule-148566.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl 2-bromoacetate
IUPAC Traditional name
phenyl 2-bromoacetate
Synonyms
Phenyl bromoacetate
溴乙酸苯酯
CAS Number
620-72-4
MDL Number
MFCD00192391
PubChem SID
162242741
24865235
PubChem CID
564919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
404276 external link Add to cart Please log in.
Data Source Data ID
PubChem 564919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.303346  LogD (pH = 7.4) 2.303346 
Log P 2.303346  Molar Refractivity 44.9271 cm3
Polarizability 17.544697 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
31-33 °C(lit.) expand Show data source
Boiling Point
134 °C/15 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.508 g/mL at 25 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
BrCH2CO2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 404276 external link
Packaging
10, 50 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