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96-13-9 molecular structure
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2,3-dibromopropan-1-ol

ChemBase ID: 89375
Molecular Formular: C3H6Br2O
Molecular Mass: 217.88714
Monoisotopic Mass: 215.87853881
SMILES and InChIs

SMILES:
BrCC(Br)CO
Canonical SMILES:
OCC(CBr)Br
InChI:
InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2
InChIKey:
QWVCIORZLNBIIC-UHFFFAOYSA-N

Cite this record

CBID:89375 http://www.chembase.cn/molecule-89375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dibromopropan-1-ol
IUPAC Traditional name
2,3-dibromo-1-propanol
Synonyms
2,3-Dibromopropanol
2,3-Dibromo-1-propanol
2,3-二溴-1-丙醇
CAS Number
96-13-9
EC Number
202-480-9
MDL Number
MFCD00004699
Beilstein Number
1719127
PubChem SID
162076255
24893858
PubChem CID
7281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.494678  H Acceptors
H Donor LogD (pH = 5.5) 1.2411603 
LogD (pH = 7.4) 1.2411602  Log P 1.2411603 
Molar Refractivity 32.5851 cm3 Polarizability 12.953307 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
95-97 °C/10 mmHg(lit.) expand Show data source
95-97°C/10mm expand Show data source
Density
2.12 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.559(lit.) expand Show data source
RTECS
UB0175000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 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
2 expand Show data source
Risk Statements
45-20/22-24-52/53-62 expand Show data source
Safety Statements
53-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H311-H332-H350-H361-H412 expand Show data source
GHS Precautionary statements
P201-P273-P280-P308 + P313 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 2810 6.1/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
BrCH2CH(Br)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D43050 external link
Packaging
100, 500 g in glass bottle
Application
Synthetic building block,1 fire-proofing agent, and carcinogen.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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