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95537-36-3 molecular structure
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ethyl (3S)-4-bromo-3-hydroxybutanoate

ChemBase ID: 150138
Molecular Formular: C6H11BrO3
Molecular Mass: 211.05374
Monoisotopic Mass: 209.98915621
SMILES and InChIs

SMILES:
CCOC(=O)C[C@@H](CBr)O
Canonical SMILES:
CCOC(=O)C[C@@H](CBr)O
InChI:
InChI=1S/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKey:
AIZRKZQHJNWBEI-YFKPBYRVSA-N

Cite this record

CBID:150138 http://www.chembase.cn/molecule-150138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (3S)-4-bromo-3-hydroxybutanoate
IUPAC Traditional name
ethyl (3S)-4-bromo-3-hydroxybutanoate
Synonyms
Ethyl (S)-(-)-4-bromo-3-hydroxybutyrate
(S)-(-)-4-溴-3-羟丁酸乙酯
CAS Number
95537-36-3
MDL Number
MFCD00672875
Beilstein Number
4657172
PubChem SID
24871635
162244300
PubChem CID
2733694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
479608 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.136509  H Acceptors
H Donor LogD (pH = 5.5) 0.6088732 
LogD (pH = 7.4) 0.60887307  Log P 0.6088732 
Molar Refractivity 40.56 cm3 Polarizability 16.148844 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
94-96 °C/2 mmHg(lit.) expand Show data source
Density
1.468 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.474(lit.) expand Show data source
Optical Rotation
[α]22/D -11°, neat 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, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
technical grade expand Show data source
Linear Formula
BrCH2CH(OH)CH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 479608 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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