3-Methoxytoluene

HCID 7530CAS 100-84-5
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cccc(C)c1
InChIKey
OSIGJGFTADMDOB-UHFFFAOYSA-N
Molecular formula
C8H10O
Average molar mass
122.16 g/mol
Monoisotopic mass
122.07316494

Overview

1-Methoxy-3-methylbenzene is a member of methoxybenzenes.

Names & identifiers

Preferred name
3-Methoxytoluene
IUPAC
1-methoxy-3-methylbenzene
English name
3-Methylanisole
Molecular formula
C8H10O
Molecular weight
122.16

Names & synonyms

3-MethoxytolueneRefChem:4335163-Methylanisole100-84-51-Methoxy-3-methylbenzenem-MethylanisoleBenzene, 1-methoxy-3-methyl-m-Cresol methyl etherM-METHOXYTOLUENEAnisole, m-methyl-Methyl m-tolyl etherm-Cresyl methyl ether
Show more names
AMBROL3-MEHYLANISOLEm-methyl-anisol3-MethoxtolueneMETHYL-M-CRESOL
1-Methoxy-3-methyl-benzeneMethyl m-cresyl ether1-Methyl-3-methoxybenzene3-MethylmethoxybenzeneMethyl 3-methylphenyl ether3-Methyl-1-methoxybenzeneNSC 62553-Cresol methyl ether

Database identifiers

CAS
100-84-5
PubChem CID
7530
DTXSID
DTXSID2051500
ChEMBL
CHEMBL349791
ChEBI
CHEBI:167079
UNII
UI9I3Y6WTZ
EC Number
202-893-4
Nikkaji
J4.985I

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
9.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
9

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Ethers, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Vapor Pressure1.5 [mmHg]
Physical DescriptionColorless liquid with a pleasant odor; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
-47 °C · -47°C
Boiling point
175 · 175-176 °C (lit.)
Density
0.969 g/mL · 0.969 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.513(lit.)
FEMA
2681 · 2681 | P-METHYLANISOLE
Flash point
130 °F · 130 °F

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzene, 1-methoxy-3-methyl-
Hazards SummaryIntraperitoneal LD50 (mouse) > 500 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS] See Anisole and 1-Methoxy-4-methylbenzene.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
BZ8778000
ridadr
UN 1993 3/PG 3
hs_code
29093090

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-methoxy-3-methyl-: ACTIVE

Applications

Uses3-Methylanisole, is widely used in chemical reaction as intermediates to obtain target materials such as dyes, pharmaceuticals, perfumes, photo initiators and agrochemicals. It is also used as a solvent and in perfumery.

Uses3-Methylanisole was used to study the functionalized core of calyciphylline A-type alkaloids.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Additional notes

DefinitionChEBI: 1-Methoxy-3-methylbenzene is a member of methoxybenzenes.

Related reactions

33 records
New reaction record

Linked notes

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