3,5-Dimethylphenol

MSDS · 3,5-XYLENOL · 3,5-Dmp · Phenol,3,5-dimethyl- · SYM-M-XYLENOL · 5-DiMethylphenol · DIMETHYLPHENOL(3,5-) · NSC-9268

https://huagongshe.com/en/chemical/7948

Identifiers & Physical Properties

CAS No.	108-68-9
Molecular formula	C8H10O
Average molar mass	122.16 g/mol
Monoisotopic mass	122.07316494 g/mol
SMILES	Cc1cc(C)cc(O)c1
InChIKey	TUAMRELNJMMDMT-UHFFFAOYSA-N
PubChem CID	7948
ChEMBL	CHEMBL191740
ChEBI	CHEBI:38572
EC No.	203-606-5
DTXSID	DTXSID1025148

Chemical & Physical Properties

XLogP	2.4
Topological polar surface area	20.2
Hydrogen bond donors	1
Hydrogen bond acceptors	1
Rotatable bonds	0
Heavy atoms	9
Formal charge	0
Complexity	80.6
Chemical classes	Other Classes -> Phenols
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
Fragrances	Fragrance Ingredient (3,5-Dimethylphenol) -> IFRA transparency List
LogP (partition coefficient)	log Kow= 2.352.54
Density	0.968 at 68 °F (NTP, 1992) - Less dense than waterwill float0.9680 @ 20 °C/4 °C0.97 g/cm³1.115
Flavoring agents	EU Flavoring substances
Viscosity	2.42 mN.s.m-2 at 80 °C
Color/Form	Needles from waterNeedles from petroleum etherWhite crystals
Solubility	less than 1 mg/mL at 68 °F (NTP, 1992)Sol in ethyl alcohol, carbon tetrachlorideVery sol in benzene, chloroform, etherIn water, 4.88X10+3 mg/l @ 25 °C.4.0 x 10 (-2) mol/l, at pH 5.1 and 25 °C.Solubility in water, g/100ml at 25 °C: 0.55.3 g/L (25 ºC)
Flash point	[HSDB] 80 °C80 °C c.c.109 °C
Boiling point	427.1 °F at 760 mmHg (NTP, 1992)219.5 °C219 °C222 °C(lit.)
Decomposition	When heated to decomp it emits acrid smoke and irritating fumes.
Melting point	61-64 °C(lit.)
Vapor pressure	5-5.4Pa at 25℃
FLAVIS Number	04.020 \| 3,5-Dimethylphenol
Refractive index	1.5146 (estimate)
Storage conditions	room temp
Physical state	Crystalline Solid
pKa (acidity coefficient)	pK1:10.15 (25°C)
Color	White to orange
Odor	Strong, “cresylic” odor.
Sensitivity	Air & Light Sensitive
Merck	14,10082
BRN	774117
Henry's law constant	1.5×101 mol/(m3Pa) at 25℃, Brockbank (2013)
Exposure limits	ACGIH: TWA 1 ppm
InChI	1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
InChIKey	TUAMRELNJMMDMT-UHFFFAOYSA-N
SMILES	Cc1cc(C)cc(O)c1
LogP (partition coefficient)	2.35 at 25.5℃
CAS DataBase Reference	108-68-9(CAS DataBase Reference)
EWG's Food Scores	1
FDA UNII	ONA760G0WA
NIST Chemistry Reference	Phenol, 3,5-dimethyl-(108-68-9)
EPA Substance Registry System	3,5-Dimethylphenol (108-68-9)
UNSPSC Code	41116107
NACRES	NA.22
GHS pictogram	GHS05,GHS06
Signal word	Danger
GHS hazard statements	H301+H311-H314-H402
GHS precautionary statements	P501-P273-P260-P270-P264-P280-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P405
Personal protective equipment (PPE)	Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard symbols	T
Risk statements (R)	24/25-34
Safety statements (S)	26-28-36/37/39-45-28A
UN transport number	UN 2261 6.1/PG 2
Water hazard class (WGK)	2
RTECS number	ZE6475000
TSCA inventory status	TSCA listed
Hazard class	6.1Acute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Skin Corr. 1B
Packing group	II
Customs code	29071400
Storage class	6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazardous substances data	108-68-9(Hazardous Substances Data)
REACH registrations	Active
Limited quantities	0.5 Kg (solid)
Excepted quantities	Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & Regulations

GHS classification	DangerH301: Toxic if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)H301 (99.7%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P264+P265, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Regulatory information	Chemical: Phenol, 3,5-dimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Phenol, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 3,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 24-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/1918Phenol, 3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other safety information	IMAP assessments - Xylenols: Human health tier II assessment
DOT label	Poison
Fire hazards	Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992)Combustible. Finely dispersed particles form explosive mixtures in air.
Health hazards	SYMPTOMS: Symptoms of exposure to this compound may include corrosion of the mucous membranes, upper respiratory tract, skin, and eyesburning sensation, coughing, wheezing, laryngitis, and shortness of breath. Other symptoms may include severe irritation or burning of the eyes and skinirritation of the respiratory systemdizziness, stomach pain, exhaustion, and coma. It can cause headaches, nausea, and vomiting. It can also cause dermatitis, muscular weakness, dimness of vision, irregular and rapid breathing, ringing in the ears, weak pulse, dyspnea, and unconsciousness. It can damage the kidneys, liver, pancreas, and spleen

Applications & Uses

Description

3,5-Dimethylphenol was used in simultaneous determination of urinary concentrations of phenol, o-, p-, m-cresols, 1-, 2-naphthol and xylenol isomers by capillary gas chromatography. It was used as starting reagent for total synthesis of landomycin A, most potent antitumor angucycline antibiotic and optically active polypropionate units. It also finds application as adhesives, sealant chemicals, plating and surface treating agents. It is also used as a solvent for cleaning or degreasing. Further, it is employed as a chemical intermediate for antioxidants, phenolic resins, active pharmaceutical ingredients and metaxalone (muscle relaxant).

Description

3,5-Xylenol is a crystalline solid. Molecularweight 5 122.17; Boiling point= 220℃ (sublimes);Freezing/Melting point=64℃; Flash point = 109℃.Soluble in water. Hazard Identification (based on NFPA-704 M Rating System): Health 3, Flammability 2, Reactivity0. Slightly soluble in water; solubility =0.5%.

Uses

3,5-Dimethylphenol finds application as adhesives, sealant chemicals, plating and surface treating agents. It is also used as a solvent for cleaning or degreasing. Further, it is employed as a chemical intermediate for antioxidants, phenolic resins, active pharmaceutical ingredients and metaxalone (muscle relaxant).

General Description

Colorless to off-white crystalline solid. Odor threshold 1 ppm. Taste threshold 0.001 mg/L.