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106-48-9 molecular structure
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4-chlorophenol

ChemBase ID: 92306
Molecular Formular: C6H5ClO
Molecular Mass: 128.5563
Monoisotopic Mass: 128.00289246
SMILES and InChIs

SMILES:
Oc1ccc(cc1)Cl
Canonical SMILES:
Oc1ccc(cc1)Cl
InChI:
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey:
WXNZTHHGJRFXKQ-UHFFFAOYSA-N

Cite this record

CBID:92306 http://www.chembase.cn/molecule-92306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chlorophenol
IUPAC Traditional name
chlorophenol
Synonyms
1-Chloro-4-hydroxybenzene
4-Chlorophenol
4-Chlorophenol
p-CHLOROPHENOL
4-Chlorophenol solution
4-氯苯酚 溶液
4-氯苯酚
CAS Number
106-48-9
EC Number
231-791-2
203-402-6
MDL Number
MFCD00002318
Beilstein Number
507004
Merck Index
142154
PubChem SID
24855654
162079004
24867839
24851180
24861964
PubChem CID
4684

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.963636  H Acceptors
H Donor LogD (pH = 5.5) 2.2735767 
LogD (pH = 7.4) 2.262094  Log P 2.2737253 
Molar Refractivity 32.8437 cm3 Polarizability 12.798221 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39-43°C expand Show data source
40-45 °C expand Show data source
40-45°C expand Show data source
42-45 °C expand Show data source
43°C expand Show data source
Boiling Point
100 °C expand Show data source
217°C expand Show data source
217-220°C expand Show data source
220 °C(lit.) expand Show data source
220°C expand Show data source
Flash Point
115°C(239°F) expand Show data source
121 °C expand Show data source
121°C expand Show data source
249.8 °F expand Show data source
Density
1.00 g/mL at 20 °C expand Show data source
1.306 expand Show data source
1.306 g/ml expand Show data source
1.306 g/mL at 25 °C(lit.) expand Show data source
Vapor Pressure
1 mmHg ( 49.8 °C) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Toxic/Harmful/Stench/Air Sensitive/Store under Argon expand Show data source
RTECS
SK2800000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2020 expand Show data source
UN2020 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/38-51/53-68 expand Show data source
20/21/22-51/53 expand Show data source
R:20/21/22-51/53 expand Show data source
Safety Statements
26-36/37-61 expand Show data source
28-61 expand Show data source
S:28-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 + H312 + H332-H315-H319-H341-H411 expand Show data source
H302-H312-H332-H411 expand Show data source
H302-H312-H332-H411-H401 expand Show data source
GHS Precautionary statements
P273-P280 expand Show data source
P273-P280-P305 + P351 + P338 expand Show data source
P273-P302+P352 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 2020 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Concentration
710-740 mg/L expand Show data source
725 mg/L expand Show data source
725 mg/L in H2O expand Show data source
Grade
analytical standard expand Show data source
for AOX determination (according to DIN 38409-H14) expand Show data source
PESTANAL®, analytical standard expand Show data source
puriss. expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 500 mg expand Show data source
Impurities
<1.0% Phenol expand Show data source
Linear Formula
ClC6H4OH expand Show data source
Empirical Formula (Hill Notation)
C6H5ClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - 185787 external link
Packaging
5, 100, 500 g in glass bottle
Sigma Aldrich - 35826 external link
Caution
Hygroskopic
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 25865 external link
Testing Method
ISO 9562:2004
General description
AOX = 200 mg/L
Packaging
50 mL in glass bottle
Sigma Aldrich - C62816 external link
Packaging
100 g in glass bottle
MP Biomedicals - 05205596 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • The low yields typically experienced in the Reimer-Tiemann formylation of phenols (see Chloroform, L13200) can be improved by sonication. Thus the yield of 5-chloro-2-hydroxybenzaldehyde is raised from 41% to 84%: Synth. Commun., 20, 609 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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