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2836-00-2 molecular structure
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3-amino-4-methylphenol

ChemBase ID: 91802
Molecular Formular: C7H9NO
Molecular Mass: 123.15246
Monoisotopic Mass: 123.06841391
SMILES and InChIs

SMILES:
Nc1c(ccc(c1)O)C
Canonical SMILES:
Oc1ccc(c(c1)N)C
InChI:
InChI=1S/C7H9NO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,8H2,1H3
InChIKey:
NUNAWQZKZVVELQ-UHFFFAOYSA-N

Cite this record

CBID:91802 http://www.chembase.cn/molecule-91802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-methylphenol
IUPAC Traditional name
phenol, 3-amino-4-methyl-
Synonyms
2-Amino-4-hydroxytoluene
3-Amino-4-methylphenol
CAS Number
2836-00-2
MDL Number
MFCD00075083
PubChem SID
162078500
PubChem CID
17820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.146829  H Acceptors
H Donor LogD (pH = 5.5) 1.3453504 
LogD (pH = 7.4) 1.3532898  Log P 1.3541759 
Molar Refractivity 37.7805 cm3 Polarizability 13.835122 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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