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60710-39-6 molecular structure
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3-bromo-4-methylphenol

ChemBase ID: 68867
Molecular Formular: C7H7BrO
Molecular Mass: 187.03388
Monoisotopic Mass: 185.96802684
SMILES and InChIs

SMILES:
c1(cc(c(cc1)C)Br)O
Canonical SMILES:
Oc1ccc(c(c1)Br)C
InChI:
InChI=1S/C7H7BrO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3
InChIKey:
GMZKNRDHSHYMHG-UHFFFAOYSA-N

Cite this record

CBID:68867 http://www.chembase.cn/molecule-68867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-methylphenol
IUPAC Traditional name
3-bromo-4-methylphenol
Synonyms
3-Bromo-4-methylphenol
2-Bromo-4-hydroxytoluene
3-Bromo-p-cresol
3-Bromo-4-methylphenol
3-溴-4-甲基苯酚
CAS Number
60710-39-6
MDL Number
MFCD08273793
PubChem SID
162034597
PubChem CID
10307913

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.2781105  H Acceptors
H Donor LogD (pH = 5.5) 2.9517825 
LogD (pH = 7.4) 2.946175  Log P 2.9518545 
Molar Refractivity 40.7029 cm3 Polarizability 15.517777 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)
Melting Point
54-57°C expand Show data source
54-57°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P337+P313 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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