Home > Compound List > Compound details
14472-14-1 molecular structure
click picture or here to close

4-bromo-3-methylphenol

ChemBase ID: 15467
Molecular Formular: C7H7BrO
Molecular Mass: 187.03388
Monoisotopic Mass: 185.96802684
SMILES and InChIs

SMILES:
c1c(c(cc(c1)O)C)Br
Canonical SMILES:
Oc1ccc(c(c1)C)Br
InChI:
InChI=1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKey:
GPOQODYGMUTOQL-UHFFFAOYSA-N

Cite this record

CBID:15467 http://www.chembase.cn/molecule-15467.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-methylphenol
IUPAC Traditional name
phenol, 4-bromo-3-methyl-
Synonyms
4-Bromo-m-cresol
4-Bromo-3-methylphenol
4-Bromo-3-methylphenol
4-Bromo-3-methyl-phenol
4-溴间甲酚
4-溴-3-甲基苯酚
CAS Number
14472-14-1
EC Number
238-464-3
MDL Number
MFCD00079723
Beilstein Number
1859122
PubChem SID
160978774
24867629
PubChem CID
72857

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.226285  H Acceptors
H Donor LogD (pH = 5.5) 2.9517734 
LogD (pH = 7.4) 2.945461  Log P 2.9518545 
Molar Refractivity 40.7029 cm3 Polarizability 15.5181 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
57-61°C expand Show data source
59-61 °C(lit.) expand Show data source
59-61°C expand Show data source
60 - 61°C expand Show data source
Boiling Point
142-145 °C/23 mmHg(lit.) expand Show data source
142-145°C/23mm expand Show data source
142-145°C/23mm expand Show data source
Hydrophobicity(logP)
3.134 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) 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
Risk Statements
21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P337+P313 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
BrC6H3(CH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 440884 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle