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6145-41-1 molecular structure
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1-(3-chlorophenyl)guanidine

ChemBase ID: 117403
Molecular Formular: C7H8ClN3
Molecular Mass: 169.61152
Monoisotopic Mass: 169.04067495
SMILES and InChIs

SMILES:
C(=N)(Nc1cc(Cl)ccc1)N
Canonical SMILES:
NC(=N)Nc1cccc(c1)Cl
InChI:
InChI=1S/C7H8ClN3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4H,(H4,9,10,11)
InChIKey:
DWLMIHRZURMFAQ-UHFFFAOYSA-N

Cite this record

CBID:117403 http://www.chembase.cn/molecule-117403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)guanidine
N-(3-chlorophenyl)guanidine
IUPAC Traditional name
1-(3-chlorophenyl)guanidine
N-(3-chlorophenyl)guanidine
Synonyms
N-(3-chlorophenyl)guanidine
1-(3-chlorophenyl)guanidine
CAS Number
6145-41-1
MDL Number
MFCD08236718
PubChem SID
162102002
PubChem CID
10374840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10374840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8619028  LogD (pH = 7.4) -0.7130899 
Log P 1.5512835  Molar Refractivity 56.9966 cm3
Polarizability 17.045765 Å3 Polar Surface Area 61.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.972 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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