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69957-80-8 molecular structure
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[(4-chlorophenyl)methyl](prop-2-en-1-yl)amine

ChemBase ID: 312420
Molecular Formular: C10H12ClN
Molecular Mass: 181.66198
Monoisotopic Mass: 181.06582707
SMILES and InChIs

SMILES:
C(=C)CNCc1ccc(Cl)cc1
Canonical SMILES:
C=CCNCc1ccc(cc1)Cl
InChI:
InChI=1S/C10H12ClN/c1-2-7-12-8-9-3-5-10(11)6-4-9/h2-6,12H,1,7-8H2
InChIKey:
MXLWFBBJEPONGS-UHFFFAOYSA-N

Cite this record

CBID:312420 http://www.chembase.cn/molecule-312420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-chlorophenyl)methyl](prop-2-en-1-yl)amine
IUPAC Traditional name
[(4-chlorophenyl)methyl](prop-2-en-1-yl)amine
Synonyms
N-(4-chlorobenzyl)-2-propen-1-amine
CAS Number
69957-80-8
MDL Number
MFCD07406232

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.16378458  LogD (pH = 7.4) 1.3188407 
Log P 2.8668892  Molar Refractivity 53.2735 cm3
Polarizability 20.846699 Å3 Polar Surface Area 12.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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