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6627-55-0 molecular structure
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2-bromo-4-methylphenol

ChemBase ID: 21813
Molecular Formular: C7H7BrO
Molecular Mass: 187.03388
Monoisotopic Mass: 185.96802684
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C)O)Br
Canonical SMILES:
Cc1ccc(c(c1)Br)O
InChI:
InChI=1S/C7H7BrO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
InChIKey:
MTIDYGLTAOZOGU-UHFFFAOYSA-N

Cite this record

CBID:21813 http://www.chembase.cn/molecule-21813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-methylphenol
IUPAC Traditional name
2-bromo-4-methylphenol
Synonyms
2-Bromo-4-methylphenol
2-Bromo-p-cresol
2-Bromo-4-methylphenol
2-Bromo-4-methylphenol 97%
2-溴对甲酚
2-溴-4-甲基苯酚
CAS Number
6627-55-0
EC Number
229-595-7
MDL Number
MFCD00002151
PubChem SID
24891984
160985120
PubChem CID
23109

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.508971  H Acceptors
H Donor LogD (pH = 5.5) 2.951432 
LogD (pH = 7.4) 2.919525  Log P 2.9518545 
Molar Refractivity 40.7029 cm3 Polarizability 15.523356 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
16°C expand Show data source
16°C expand Show data source
Boiling Point
213-214 °C(lit.) expand Show data source
213-214°C expand Show data source
213-214°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.547 expand Show data source
1.547 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.578 expand Show data source
1.5780 expand Show data source
n20/D 1.578(lit.) expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
RTECS
GO6868200 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
26-36/37 expand Show data source
26-37/39 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3(CH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B72809 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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