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16026-77-0 molecular structure
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3-amino-4-chlorophenol

ChemBase ID: 151007
Molecular Formular: C6H6ClNO
Molecular Mass: 143.57094
Monoisotopic Mass: 143.0137915
SMILES and InChIs

SMILES:
c1cc(c(cc1O)N)Cl
Canonical SMILES:
Oc1ccc(c(c1)N)Cl
InChI:
InChI=1S/C6H6ClNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2
InChIKey:
FWUALUHYKLDYAN-UHFFFAOYSA-N

Cite this record

CBID:151007 http://www.chembase.cn/molecule-151007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-chlorophenol
IUPAC Traditional name
3-amino-4-chlorophenol
Synonyms
3-Amino-4-chlorophenol
3-氨基-4-氯苯酚
CAS Number
16026-77-0
MDL Number
MFCD03427127
PubChem SID
24879274
162245166
PubChem CID
5070078

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
552488 external link Add to cart Please log in.
Data Source Data ID
PubChem 5070078 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.225987  H Acceptors
H Donor LogD (pH = 5.5) 1.4444611 
LogD (pH = 7.4) 1.4383979  Log P 1.4447992 
Molar Refractivity 37.5441 cm3 Polarizability 13.960011 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-154 °C(lit.) 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
H2NC6H3(Cl)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 552488 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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