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74346-19-3 molecular structure
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4-bromo-2,6-dimethylbenzoic acid

ChemBase ID: 70152
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1C)Br)C)O
Canonical SMILES:
OC(=O)c1c(C)cc(cc1C)Br
InChI:
InChI=1S/C9H9BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey:
DJZAABLAECNINV-UHFFFAOYSA-N

Cite this record

CBID:70152 http://www.chembase.cn/molecule-70152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,6-dimethylbenzoic acid
IUPAC Traditional name
4-bromo-2,6-dimethylbenzoic acid
Synonyms
4-Bromo-2,6-dimethylbenzoic acid
CAS Number
74346-19-3
MDL Number
MFCD09965997
PubChem SID
162035877
PubChem CID
11959006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11959006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8084998  H Acceptors
H Donor LogD (pH = 5.5) 1.7324376 
LogD (pH = 7.4) 0.16796562  Log P 3.426424 
Molar Refractivity 51.0194 cm3 Polarizability 19.062613 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
184 - 186°C expand Show data source
Hydrophobicity(logP)
3.244 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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