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586-35-6 molecular structure
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2-bromobenzene-1,4-dicarboxylic acid

ChemBase ID: 92634
Molecular Formular: C8H5BrO4
Molecular Mass: 245.0269
Monoisotopic Mass: 243.93712064
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)C(=O)O)Br)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)Br)C(=O)O
InChI:
InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey:
QPBGNSFASPVGTP-UHFFFAOYSA-N

Cite this record

CBID:92634 http://www.chembase.cn/molecule-92634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromobenzene-1,4-dicarboxylic acid
IUPAC Traditional name
2-bromobenzene-1,4-dicarboxylic acid
Synonyms
2-Bromoterephthalic Acid
2-Bromoterephthalic acid
2-Bromobenzene-1,4-dicarboxylic acid
2-Bromoterephthalic acid 98+%
2-溴对苯二甲酸
2-溴对苯二酸
CAS Number
586-35-6
EC Number
209-572-8
MDL Number
MFCD00002403
Beilstein Number
2616163
PubChem SID
24851078
24847207
162079332
PubChem CID
68513

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 2.7185082 
H Acceptors H Donor
LogD (pH = 5.5) -1.9456723  LogD (pH = 7.4) -4.464589 
Log P 2.0571642  Molar Refractivity 48.1932 cm3
Polarizability 18.139736 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~300 °C expand Show data source
295-297 °C(lit.) expand Show data source
295-297°C expand Show data source
297-300°C expand Show data source
Storage Warning
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36-45 expand Show data source
26-37 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
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥95.0% (T) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
BrC6H3-1,4-(CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 115274 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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