ChemicalBook CAS DataBase List 95-65-8

95-65-8

Name	3,4-Dimethylphenol
CAS	95-65-8
EINECS(EC#)	202-439-5
Molecular Formula	C8H10O
MDL Number	MFCD00002304
Molecular Weight	122.16
MOL File	95-65-8.mol

Chemical Properties

Appearance	YELLOW TO BROWNISH CRYSTALLINE MASS
Melting point	65-68 °C
Boiling point	227 °C(lit.)
density	1,138 g/cm³
vapor pressure	0.475-130Pa at 25-66.2℃
FEMA	3596
refractive index	1.5442
Fp	61 °C
storage temp.	Store below +30°C.
solubility	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form	Crystalline Powder
pka	pK1:10.32 (25°C)
color	Off-white to pale cream
Odor	DIMETHYLPHENOL slightly smoky and earthy character provides nice roasted notes to seafood, mushroom and coffee flavors.flat dry
biological source	synthetic
explosive limit	1.4%(V)
Odor Type	dry
Water Solubility	SLIGHTLY SOLUBLE
JECFA Number	708
Merck	14,10082
BRN	1099267
Exposure limits	ACGIH: TWA 1 ppm
InChI	1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
InChIKey	YCOXTKKNXUZSKD-UHFFFAOYSA-N
SMILES	Cc1ccc(O)cc1C
LogP	2.23 at 25℃
CAS DataBase Reference	95-65-8(CAS DataBase Reference)
NIST Chemistry Reference	Phenol, 3,4-dimethyl-(95-65-8)
EPA Substance Registry System	95-65-8(EPA Substance)

Safety Data

Hazard Codes	T,N
Risk Statements	R24/25:Toxic in contact with skin and if swallowed . R34:Causes burns. R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S61:Avoid release to the environment. Refer to special instructions safety data sheet . less more
RIDADR	UN 2261 6.1/PG 2
WGK Germany	3
RTECS	ZE6300000
TSCA	Yes
HazardClass	6.1
PackingGroup	II
HS Code	29071400
Storage Class	6.1A - Combustible acute toxic Cat. 1 and 2 very toxic hazardous materials
Hazard Classifications	Acute Tox. 3 Dermal Acute Tox. 3 Oral Aquatic Chronic 2 Eye Dam. 1 Skin Corr. 1B
Hazardous Substances Data	95-65-8(Hazardous Substances Data)

Raw materials And Preparation Products

Hazard Information

General Description

Colorless to light tan crystalline powder or solid. Odor threshold 1.2 mg/L. Taste threshold 0.05 mg/L.

Reactivity Profile

3,4-DIMETHYLPHENOL(95-65-8) is incompatible with bases, acid chlorides, acid anhydrides, and oxidizing agents. 3,4-DIMETHYLPHENOL(95-65-8) corrodes steel, brass, copper, and copper alloys.

Air & Water Reactions

Hygroscopic. Insoluble in water.

Fire Hazard

Flash point data for this chemical are not available. 3,4-DIMETHYLPHENOL is probably combustible.

Chemical Properties

YELLOW TO BROWNISH CRYSTALLINE MASS

Occurrence

Reported found in coffee, tomato, parmesan and romano cheese, smoked fatty fish, white wine, katsuobushi (dried bonito) and wood vinegar.

Uses

Applications of 3,4-dimethylphenol:

It can react with ethyl cinnamates in trifluoroacetic acid to form the corresponding dihydrocoumarin derivatives.
Bromination of 3,4-dimethylphenol using bromine can lead to 6-bromo-3,4-dimethylphenol.
It can react with 1-fluoro-4-chloromethyl-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoro-borate) (Selectfluor^? F-TEDA-BF₄) to form 4-fluoro-3,4-dimethylcyclohexa-2,5-dienone.

Definition

ChEBI: 3,4-xylenol is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene.

Aroma threshold values

Detection: 1.2 ppm

Purification Methods

Heat 3,4-xylenol with an equal weight of conc H2SO4 at 103-105o for 2-3hours, then dilute it with four volumes of water, reflux it for 1hour, and either steam distil or extract it repeatedly with diethyl ether after cooling to room temperature. The steam distillate is also extracted and evaporated to dryness. (The purification process depends on the much slower sulfonation of 3,4-dimethylphenol than most of its likely contaminants.). It can also be crystallised from water, hexane or pet ether, and sublimed in a vacuum. [Kester Ind Eng Chem (Anal Ed) 24 770 1932, Bernasconi & Paschalis J Am Chem Soc 108 29691986, Beilstein 6 IV 3099.]

Toxics Screening Level

The current initial threshold screening level (ITSL) for 3,4-dimethylphenol is 3.5 μg/m3 based on an annual averaging time.

Material Safety Data Sheet(MSDS)

Questions And Answer

Spectrum Detail

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95-65-8

Chemical Properties

Safety Data

Raw materials And Preparation Products

Raw materials

Hazard Information

General Description

Reactivity Profile

Air & Water Reactions

Fire Hazard

Chemical Properties

Occurrence

Uses

Definition

Aroma threshold values

Purification Methods

Toxics Screening Level

Material Safety Data Sheet(MSDS)

Questions And Answer

Description

References

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

Related Products