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4-chloro(1,2,3,4,5,6-13C6)aniline
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ChemBase ID:
164498
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Molecular Formular:
C6H6ClN
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Molecular Mass:
133.52746903
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Monoisotopic Mass:
133.03900591
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SMILES and InChIs
SMILES:
[13cH]1[13c]([13cH][13cH][13c]([13cH]1)N)Cl
Canonical SMILES:
N[13c]1[13cH][13cH][13c]([13cH][13cH]1)Cl
InChI:
InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
QSNSCYSYFYORTR-IDEBNGHGSA-N
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Cite this record
CBID:164498 http://www.chembase.cn/molecule-164498.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-chloro(1,2,3,4,5,6-13C6)aniline
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IUPAC Traditional name
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4-chloro(1,2,3,4,5,6-13C6)aniline
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Synonyms
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p-Aminochlorobenzene-13C6
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p-Chloroaniline-13C6
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4-Chloro-1-aminobenzene-13C6
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4-Chloroaniline-13C6
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4-Chlorobenzenamine-13C6
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4-Amino-1-chlorobenzene-13C6
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4-Aminochlorobenzene-13C6
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1-Amino-4-chlorobenzene-13C6
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NSC 36941-13C6
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4-Chlorophenylamine-13C6
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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1.7441368
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LogD (pH = 7.4)
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1.748311
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Log P
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1.7483646
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Molar Refractivity
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35.5632 cm3
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Polarizability
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13.317585 Å3
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Polar Surface Area
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26.02 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent