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6264-98-8 molecular structure
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3-[(2-methylphenyl)amino]phenol

ChemBase ID: 140634
Molecular Formular: C13H13NO
Molecular Mass: 199.24842
Monoisotopic Mass: 199.09971404
SMILES and InChIs

SMILES:
Cc1ccccc1Nc1cccc(c1)O
Canonical SMILES:
Oc1cccc(c1)Nc1ccccc1C
InChI:
InChI=1S/C13H13NO/c1-10-5-2-3-8-13(10)14-11-6-4-7-12(15)9-11/h2-9,14-15H,1H3
InChIKey:
SUHWXARLXCIBFK-UHFFFAOYSA-N

Cite this record

CBID:140634 http://www.chembase.cn/molecule-140634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-methylphenyl)amino]phenol
IUPAC Traditional name
3-[(2-methylphenyl)amino]phenol
Synonyms
3-o-Tolyaminophenol
3-Hydroxy-2′-methyldiphenylamine
m-(o-Toluidino)phenol
3-[(2-甲基苯基)氨基]苯酚
3-羟基-2′-甲基二苯胺
邻甲基间羟基二苯胺
CAS Number
6264-98-8
EC Number
228-428-5
MDL Number
MFCD00035704
PubChem SID
24850829
162234875
PubChem CID
80436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
179868 external link Add to cart Please log in.
Data Source Data ID
PubChem 80436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.702015  H Acceptors
H Donor LogD (pH = 5.5) 3.6229975 
LogD (pH = 7.4) 3.6208787  Log P 3.6230276 
Molar Refractivity 61.5663 cm3 Polarizability 23.453114 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-53 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Linear Formula
CH3C6H4NHC6H4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 179868 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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