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4767-32-2 molecular structure
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1-carbamimidamido-N-(2,5-dichlorophenyl)methanimidamide hydrochloride

ChemBase ID: 91829
Molecular Formular: C8H10Cl3N5
Molecular Mass: 282.5575
Monoisotopic Mass: 281.00017839
SMILES and InChIs

SMILES:
N(C(=N)Nc1cc(ccc1Cl)Cl)C(=N)N.Cl
Canonical SMILES:
NC(=N)NC(=N)Nc1cc(Cl)ccc1Cl.Cl
InChI:
InChI=1S/C8H9Cl2N5.ClH/c9-4-1-2-5(10)6(3-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
InChIKey:
CKZRFWZMFVWDOW-UHFFFAOYSA-N

Cite this record

CBID:91829 http://www.chembase.cn/molecule-91829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-carbamimidamido-N-(2,5-dichlorophenyl)methanimidamide hydrochloride
IUPAC Traditional name
1-carbamimidamido-N-(2,5-dichlorophenyl)methanimidamide hydrochloride
Synonyms
1-(2,5-Dichlorophenyl)biguanide hydrochloride
1-(2,5-Dichlorophenyl)biguanide hydrochloride
1-(2,5-二氯苯基)双胍 盐酸盐
CAS Number
4767-32-2
MDL Number
MFCD00053018
PubChem SID
162078527
24874793
PubChem CID
2730237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2730237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1264284  LogD (pH = 7.4) -0.34995595 
Log P 1.9341525  Molar Refractivity 82.516 cm3
Polarizability 22.713984 Å3 Polar Surface Area 97.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
211-215 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
Cl2C6H3NHC(NH)NHC(NH)NH2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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