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108321-68-2 molecular structure
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4-chloroaniline; sulfuric acid

ChemBase ID: 131914
Molecular Formular: C6H8ClNO4S
Molecular Mass: 225.65002
Monoisotopic Mass: 224.98625642
SMILES and InChIs

SMILES:
c1cc(ccc1N)Cl.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.Nc1ccc(cc1)Cl
InChI:
InChI=1S/C6H6ClN.H2O4S/c7-5-1-3-6(8)4-2-5;1-5(2,3)4/h1-4H,8H2;(H2,1,2,3,4)
InChIKey:
FVCNNBSVXVADEY-UHFFFAOYSA-N

Cite this record

CBID:131914 http://www.chembase.cn/molecule-131914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloroaniline; sulfuric acid
IUPAC Traditional name
4-chloroaniline; sulfuric acid
Synonyms
4-Chloroaniline-UL-14C
CAS Number
108321-68-2
MDL Number
MFCD00132969
PubChem SID
162226191
24859422
PubChem CID
163616

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
323950 external link Add to cart Please log in.
Data Source Data ID
PubChem 163616 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7441368  LogD (pH = 7.4) 1.748311 
Log P 1.7483646  Molar Refractivity 35.5632 cm3
Polarizability 13.317585 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
R expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2910 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
7 expand Show data source
Risk Statements
45-23/24/25-33-43-50/53 expand Show data source
Safety Statements
53-28.1-36/37-45-60-61 expand Show data source
RID/ADR
UN 2910 7 expand Show data source
Storage Temperature
2-8°C expand Show data source
Extent of Labeling
1-15 mCi per mmol expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 323950 external link
包装
screw cap bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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