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936-08-3 molecular structure
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2-bromo-4-chlorobenzoic acid

ChemBase ID: 6823
Molecular Formular: C7H4BrClO2
Molecular Mass: 235.46246
Monoisotopic Mass: 233.90831905
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)O)Br)Cl
Canonical SMILES:
Clc1ccc(c(c1)Br)C(=O)O
InChI:
InChI=1S/C7H4BrClO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey:
USMQLFCVCDEXAK-UHFFFAOYSA-N

Cite this record

CBID:6823 http://www.chembase.cn/molecule-6823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-chlorobenzoic acid
IUPAC Traditional name
2-bromo-4-chlorobenzoic acid
Synonyms
2-Bromo-4-chlorobenzoic acid
2-Bromo-4-chlorobenzoic acid
2-溴-4-氯苯甲酸
CAS Number
936-08-3
MDL Number
MFCD00672930
PubChem SID
24885617
160970130
PubChem CID
33126

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2476664  H Acceptors
H Donor LogD (pH = 5.5) 0.77122754 
LogD (pH = 7.4) -0.43304437  Log P 3.003626 
Molar Refractivity 45.7418 cm3 Polarizability 17.60076 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-161 °C expand Show data source
157-161°C expand Show data source
159-161°C expand Show data source
Hydrophobicity(logP)
2.91 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
UN2811 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
III expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-36/37/38-50 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
26-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335-H400 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P273-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, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
ClC6H3(Br)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 681113 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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