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88-04-0 molecular structure
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4-chloro-3,5-dimethylphenol

ChemBase ID: 92629
Molecular Formular: C8H9ClO
Molecular Mass: 156.60946
Monoisotopic Mass: 156.03419259
SMILES and InChIs

SMILES:
Oc1cc(c(c(c1)C)Cl)C
Canonical SMILES:
Oc1cc(C)c(c(c1)C)Cl
InChI:
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
InChIKey:
OSDLLIBGSJNGJE-UHFFFAOYSA-N

Cite this record

CBID:92629 http://www.chembase.cn/molecule-92629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3,5-dimethylphenol
IUPAC Systematic name
4-Chloro-3,5-dimethylphenol
IUPAC Traditional name
dettol
Synonyms
4-Chloro-sym-m-xylenol
PCMX
4-Chloro-3,5-xylenol
4-Chloro-3,5-dimethylphenol 98%
4-Chloro-3,5-dimethylphenol
Chloroxylenol
4-CHLORO-3,5-DIMETHYLPHENOL
4-氯-3,5-二甲苯酚
4-氯-对称-间二甲苯酚
4-氯-3,5-二甲基苯酚
CAS Number
88-04-0
EC Number
201-793-8
MDL Number
MFCD00002324
Beilstein Number
1862539
Merck Index
142176
PubChem SID
24892645
24854638
162079327
PubChem CID
2723
ATC CODE
D08AE05
CHEMBL
398440
Chemspider ID
21106017
KEGG ID
D03473
MeSH Name
chloroxylenol
Unique Ingredient Identifier
0F32U78V2Q
Wikipedia Title
Chloroxylenol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.205084  H Acceptors
H Donor LogD (pH = 5.5) 3.3004827 
LogD (pH = 7.4) 3.293857  Log P 3.3005679 
Molar Refractivity 42.9261 cm3 Polarizability 16.319214 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
112-116°C expand Show data source
114 - 116°C expand Show data source
114-116 °C expand Show data source
114-116 °C(lit.) expand Show data source
114-116°C expand Show data source
Boiling Point
ca 246°C expand Show data source
Flash Point
138°C(280°F) expand Show data source
Partition Coefficient
3.377 expand Show data source
pKa
9.76 expand Show data source
pKb
4.24 expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
ZE6850000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
German water hazard class
1 expand Show data source
Risk Statements
22-36/38-43 expand Show data source
R:22-36/38-43 expand Show data source
R22, R36/38, R43 expand Show data source
Safety Statements
24-37 expand Show data source
S:24-37 expand Show data source
S2, S24, S37 expand Show data source
TSCA Listed
expand Show data source
EU Index
604-038-00-4 expand Show data source
GHS Pictograms
GHS exclamation mark expand Show data source
GHS07 expand Show data source
GHS Signal Word
WARNING expand Show data source
Warning expand Show data source
GHS Hazard statements
302, 315, 317, 319 expand Show data source
H302-H315-H317-H319 expand Show data source
H315-H319-H317-H303 expand Show data source
GHS Precautionary statements
280, 305+351+338 expand Show data source
P261-P280-P305+P351+P338-P302+P352-P321-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
ClC6H2(CH3)2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02154963 external link
(4-Chloro-3,5-xylenol) Crystalline
Sigma Aldrich - C38303 external link
Packaging
100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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