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20163-90-0 molecular structure
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2,3-dibromobutane-1,4-diol

ChemBase ID: 151460
Molecular Formular: C4H8Br2O2
Molecular Mass: 247.91312
Monoisotopic Mass: 245.8891035
SMILES and InChIs

SMILES:
C(C(C(CO)Br)Br)O
Canonical SMILES:
OCC(C(CO)Br)Br
InChI:
InChI=1S/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2
InChIKey:
OXYNQEOLHRWEPE-UHFFFAOYSA-N

Cite this record

CBID:151460 http://www.chembase.cn/molecule-151460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dibromobutane-1,4-diol
IUPAC Traditional name
2,3-dibromobutane-1,4-diol
Synonyms
2,3-Dibromo-1,4-butanediol
(±)-2,3-Dibromo-1,4-butanediol
2,3-Dibromobutane-1,4-diol
2,3-二溴-1,4-丁二醇
(±)-2,3-二溴-1,4-丁二醇
2,3-二溴-1,4-丁烷二醇
CAS Number
20163-90-0
1947-58-6
EC Number
217-750-1
MDL Number
MFCD00011549
Beilstein Number
1719778
PubChem SID
24858160
162245613
PubChem CID
16041

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.179067  H Acceptors
H Donor LogD (pH = 5.5) 0.6108253 
LogD (pH = 7.4) 0.6108252  Log P 0.6108253 
Molar Refractivity 38.5476 cm3 Polarizability 15.449097 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-87°C expand Show data source
87-91 °C expand Show data source
88-90 °C(lit.) expand Show data source
Boiling Point
148-150 °C/1.5 mmHg(lit.) expand Show data source
148-150°C/1.5mm expand Show data source
RTECS
EK1575000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
HOCH2CH(Br)CH(Br)CH2OH expand Show data source
Empirical Formula (Hill Notation)
C4H8Br2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 301043 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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