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Molecule
ID:15467
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₇BrO
Molecular Mass
187.03388
Exact Mass
185.96802684
Charge
0
InChI
InChI=1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKey
GPOQODYGMUTOQL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)C)Br
Isomeric Smiles
c1c(c(cc(c1)O)C)Br
Calculated Properties
JChem
Acid pKa
9.226285
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9517734
LogD (pH = 7.4)
2.945461
Log P
2.9518545
Molar Refractivity
40.7029
Polarizability
15.5181
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
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IUPAC name
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IUPAC Traditional name
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Physical Property
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Product Information
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Safety Information
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR3061
Matrix Scientific
016032
Sigma Aldrich
440884
Alfa Aesar
L17510
Chemik
CHB83651
Enamine
EN300-111587
Bide Pharmatech
BD4746
A&J Pharmtech
AJA-O10146
Academic Data
PubChem
72857
Names and Identifiers
Synonyms
4-Bromo-3-methylphenol
4-溴-3-甲基苯酚
4-Bromo-m-cresol
4-溴间甲酚
4-Bromo-3-methylphenol
4-Bromo-3-methyl-phenol
IUPAC name
4-bromo-3-methylphenol
IUPAC Traditional name
phenol, 4-bromo-3-methyl-
Registration numbers
CAS Number
14472-14-1
Beilstein Number
1859122
EC Number
238-464-3
MDL Number
MFCD00079723
PubChem SID
24867629
160978774
PubChem CID
72857
Molecule Details
Sigma Aldrich
440884
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
Beilstein Number
•
EC Number
•
MDL Number
•
PubChem SID
•
PubChem CID
Properties
Physical Property
Melting Point
59-61°C
Source
59-61 °C(lit.)
Source
60 - 61°C
Source
57-61°C
Source
Boiling Point
142-145°C/23mm
Source
142-145 °C/23 mmHg(lit.)
Source
142-145°C/23mm
Source
3.134
Source
Product Information
99%
Source
98%
Source
95%
Source
BrC6H3(CH3)OH
Source
Safety Information
false
Source
否
Source
Download link
Source
Download link
Source
IRRITANT
Source
Irritant
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H302
-
H312
-
H315
-
H319
-
H335
Source
GHS Signal Word
Warning
Source
Safety Statements
26
-
36
Source
26
-
36/37
Source
European Hazard Symbols
Irritant (Xi)
Source
Harmful (X)
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P280H-
P305+P351+P338
-
P337+P313
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
German water hazard class
3
Source
Risk Statements
36/37/38
Source
21/22
-
36/37/38
Source
Hydrophobicity(logP)
Purity
Linear Formula
TSCA Listed
MSDS Link
Storage Warning
Source