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81123-45-7 molecular structure
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4-[amino(phenyl)methyl]phenol

ChemBase ID: 249223
Molecular Formular: C13H13NO
Molecular Mass: 199.24842
Monoisotopic Mass: 199.09971404
SMILES and InChIs

SMILES:
C(c1ccc(cc1)O)(c1ccccc1)N
Canonical SMILES:
Oc1ccc(cc1)C(c1ccccc1)N
InChI:
InChI=1S/C13H13NO/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,13,15H,14H2
InChIKey:
SORXTEGDLMCGFT-UHFFFAOYSA-N

Cite this record

CBID:249223 http://www.chembase.cn/molecule-249223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[amino(phenyl)methyl]phenol
IUPAC Traditional name
4-[amino(phenyl)methyl]phenol
Synonyms
4-[amino(phenyl)methyl]phenol
CAS Number
81123-45-7
MDL Number
MFCD06655632
PubChem SID
164305133
PubChem CID
4962203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13066 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.634237  H Acceptors
H Donor LogD (pH = 5.5) -0.33377773 
LogD (pH = 7.4) 0.95183456  Log P 2.1414704 
Molar Refractivity 60.7951 cm3 Polarizability 23.928577 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
60 - 62°C expand Show data source
Hydrophobicity(logP)
1.775 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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