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95-87-4 molecular structure
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2,5-dimethylphenol

ChemBase ID: 69017
Molecular Formular: C8H10O
Molecular Mass: 122.1644
Monoisotopic Mass: 122.07316494
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C)C)O
Canonical SMILES:
Cc1ccc(c(c1)O)C
InChI:
InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
InChIKey:
NKTOLZVEWDHZMU-UHFFFAOYSA-N

Cite this record

CBID:69017 http://www.chembase.cn/molecule-69017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylphenol
IUPAC Traditional name
2,5-dimethylphenol
Synonyms
2,5-Xylenol
2,5-Dimethylphenol
2-Hydroxy-p-xylene
p-Xylenol
2,5-Dimethylphenol
2,5-Xylenol
2,5-Dimethylphenol
2-羟基-对二甲苯
对二甲苯酚
2,5-二甲基苯酚
2,5-二甲基苯酚
2,5-二甲苯酚
CAS Number
95-87-4
EC Number
202-461-5
MDL Number
MFCD00002237
Beilstein Number
1099260
Merck Index
1410082
PubChem SID
162034746
24893530
24862394
24901801
24867798
PubChem CID
7267
FEMA ID
3595
Council of Europe Number
537
Flavis Number
4.019

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.467319  H Acceptors
H Donor LogD (pH = 5.5) 2.6965187 
LogD (pH = 7.4) 2.6961534  Log P 2.6965232 
Molar Refractivity 38.1213 cm3 Polarizability 14.471381 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
slightly brown expand Show data source
Melting Point
71-74 °C expand Show data source
72-75 °C expand Show data source
74-78°C expand Show data source
75-77 °C expand Show data source
Boiling Point
211-213°C expand Show data source
212 °C(lit.) expand Show data source
Flash Point
95°C(203°F) expand Show data source
Density
0.971 expand Show data source
0.971 g/mL at 25 °C(lit.) expand Show data source
Organoleptic
medicinal; sweet expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
ZE5775000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2261 expand Show data source
UN2261 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
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
24/25-34-51/53 expand Show data source
R:24/25-34-51/53 expand Show data source
Safety Statements
26-36/37/39-45-61 expand Show data source
S:26-45-61-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H411 expand Show data source
H310-H302-H314-H318-H411-H401 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
P273-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges expand Show data source
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 2261 6.1/PG 2 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥99% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
(CH3)2C6H3OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205722 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D174602 external link
Packaging
100 g in poly bottle
5 g in glass bottle
500 g in glass bottle
Sigma Aldrich - W359505 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in glass bottle
5, 10, 25 kg in fiber drum
Sigma Aldrich - 36714 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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