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68837-59-2 molecular structure
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4-bromo-2-methylbenzoic acid

ChemBase ID: 29756
Molecular Formular: C8H7BrO2
Molecular Mass: 215.04398
Monoisotopic Mass: 213.96294146
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1)Br)C)O
Canonical SMILES:
Brc1ccc(c(c1)C)C(=O)O
InChI:
InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey:
RVCJOGNLYVNRDN-UHFFFAOYSA-N

Cite this record

CBID:29756 http://www.chembase.cn/molecule-29756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methylbenzoic acid
IUPAC Traditional name
4-bromo-2-methylbenzoic acid
Synonyms
4-Bromo-2-methylbenzoic acid
2-Methyl-4-bromobenzoic acid
4-Bromo-o-toluic acid
4-Bromo-2-methyl-benzoic acid
5-Bromo-2-carboxytoluene
4-Bromo-2-methylbenzoic acid
4-溴-2-甲基苯甲酸
CAS Number
68837-59-2
EC Number
272-437-7
MDL Number
MFCD00040905
Beilstein Number
2249816
PubChem SID
24884714
160993063
PubChem CID
99570

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.925455  H Acceptors
H Donor LogD (pH = 5.5) 1.3318332 
LogD (pH = 7.4) -0.28725144  Log P 2.9130027 
Molar Refractivity 45.9782 cm3 Polarizability 17.32713 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
180 - 184°C expand Show data source
180-184 °C expand Show data source
180-184°C expand Show data source
182-184°C expand Show data source
186-187°C expand Show data source
Hydrophobicity(logP)
3.045 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 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
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves 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
98% expand Show data source
98+% expand Show data source
Linear Formula
BrC6H3(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665126 external link
Application
Building block used in a preparation of anthranilic acids possessing antibacterial activity.1
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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