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859850-86-5 molecular structure
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[3-(thiophen-2-yl)phenyl]methanamine

ChemBase ID: 92589
Molecular Formular: C11H11NS
Molecular Mass: 189.27674
Monoisotopic Mass: 189.06122036
SMILES and InChIs

SMILES:
s1cccc1c1cccc(c1)CN
Canonical SMILES:
NCc1cccc(c1)c1cccs1
InChI:
InChI=1S/C11H11NS/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2
InChIKey:
PZXHYHVAVDOMOR-UHFFFAOYSA-N

Cite this record

CBID:92589 http://www.chembase.cn/molecule-92589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(thiophen-2-yl)phenyl]methanamine
IUPAC Traditional name
[3-(thiophen-2-yl)phenyl]methanamine
Synonyms
(3-thien-2-ylphenyl)methylamine
(3-Thien-2-ylphenyl)methylamine
3-(Thien-2-yl)benzylamine 97%
CAS Number
859850-86-5
MDL Number
MFCD08435868
PubChem SID
162079287
PubChem CID
18525771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.45481715  LogD (pH = 7.4) 0.5548093 
Log P 2.5233877  Molar Refractivity 56.5575 cm3
Polarizability 23.371746 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Purity
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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