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42074-16-8 molecular structure
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benzyl(2-chloroethyl)amine

ChemBase ID: 82135
Molecular Formular: C9H12ClN
Molecular Mass: 169.65128
Monoisotopic Mass: 169.06582707
SMILES and InChIs

SMILES:
N(Cc1ccccc1)CCCl
Canonical SMILES:
ClCCNCc1ccccc1
InChI:
InChI=1S/C9H12ClN/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKey:
XTXGPBAONFJRNO-UHFFFAOYSA-N

Cite this record

CBID:82135 http://www.chembase.cn/molecule-82135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl(2-chloroethyl)amine
IUPAC Traditional name
benzyl(2-chloroethyl)amine
Synonyms
N-Benzyl-N-(2-chloroethyl)amine
N-(2-Chloroethyl)benzylamine
CAS Number
42074-16-8
MDL Number
MFCD01005550
PubChem SID
162069254
PubChem CID
22713

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 22713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.68669546  LogD (pH = 7.4) 0.9436474 
Log P 2.1960845  Molar Refractivity 48.6493 cm3
Polarizability 19.193527 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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