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55770-03-1 molecular structure
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N'-cyano-2-(3,4-dichlorophenyl)ethanimidamide

ChemBase ID: 145452
Molecular Formular: C9H7Cl2N3
Molecular Mass: 228.07798
Monoisotopic Mass: 227.0017026
SMILES and InChIs

SMILES:
c1cc(c(cc1C/C(=N/C#N)/N)Cl)Cl
Canonical SMILES:
N#C/N=C(/Cc1ccc(c(c1)Cl)Cl)\N
InChI:
InChI=1S/C9H7Cl2N3/c10-7-2-1-6(3-8(7)11)4-9(13)14-5-12/h1-3H,4H2,(H2,13,14)
InChIKey:
FPJZOLMBOBRFFS-UHFFFAOYSA-N

Cite this record

CBID:145452 http://www.chembase.cn/molecule-145452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-cyano-2-(3,4-dichlorophenyl)ethanimidamide
IUPAC Traditional name
N'-cyano-2-(3,4-dichlorophenyl)ethanimidamide
Synonyms
α-(Cyanoimino)-3,4-dichlorophenethylamine
α-(氰基亚氨基)-3,4-二氯苯乙胺
CAS Number
55770-03-1
MDL Number
MFCD00009975
PubChem SID
24854518
162239658
PubChem CID
614844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
245437 external link Add to cart Please log in.
Data Source Data ID
PubChem 614844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.999292  H Acceptors
H Donor LogD (pH = 5.5) 2.2642293 
LogD (pH = 7.4) 2.2858784  Log P 2.2861617 
Molar Refractivity 56.8322 cm3 Polarizability 21.383831 Å3
Polar Surface Area 62.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
143-145 °C(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3263 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H314-H332 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3263 8/PG 2 expand Show data source
Gene Information
human ... EPHX2(2053)mouse ... Ephx2(13850) expand Show data source
Purity
99% expand Show data source
Linear Formula
Cl2C6H3CH2C(=NCN)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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