1,3-Benzodioxole, 5-methyl-

HCID 81564

Notes Reactions

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Basic information

CAS: 7145-99-5
Standard SMILES: Cc1ccc2c(c1)OCO2
InChIKey: GHPODDMCSOYWNE-UHFFFAOYSA-N
Molecular formula: C8H8O2
Average molar mass: 136.15 g/mol
Monoisotopic mass: 136.0524295

Names & identifiers

Preferred name: 1,3-Benzodioxole, 5-methyl-
IUPAC: 5-methyl-1,3-benzodioxole
English name: 5-METHYL-1,3-BENZODIOXOLE
Molecular formula: C8H8O2
Molecular weight: 136.15

Names & synonyms

5-Methyl-1,3-benzodioxole7145-99-51,3-Benzodioxole, 5-methyl-Toluene, 3,4-methylenedioxy-AI3-20481EINECS 230-453-1DTXSID90221641NSC 15642RefChem:413836DTXCID20144132230-453-1InChI=1/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H

Show more names

TIMTEC-BB SBB0081525-methyl-3-benzodioxole3,4-methylenedioxy-toluen1,2-(Methylenedioxy)-4-methylbenzene

5-methylbenzo[d][1,3]dioxole3,4-(Methylenedioxy)toluene3,4-MethylenedioxytolueneMFCD000058334-METHYL-1,2-METHYLENEDIOXYBENZENENSC-156425-methyl-2H-1,3-benzodioxoleNSC15642

Database identifiers

CAS: 7145-99-5
PubChem CID: 81564
DTXSID: DTXSID90221641
UNII: 27N5CS5GH7
EC Number: 230-453-1
Nikkaji: J25.377D

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 124

Physicochemical properties

Boiling point: 199 · 199-200 °C (lit.)
Density: 1.135 g/mL · 1.135 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.532(lit.)
Flash point: 169 °F · 169 °F
storage temp.: 2 · 2-8°C
form: liquid
Appearance: Yellow to brown Liquid
InChI: 1S/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3
InChIKey: GHPODDMCSOYWNE-UHFFFAOYSA-N
SMILES: Cc1ccc2OCOc2c1
CAS DataBase Reference: 7145 · 7145-99-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 27 N5CS5GH7 · 27N5CS5GH7
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P501
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xn
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
RTECS: 4921090 · DF4921090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
rtecs: DF4921090
risk_code: 22-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn
safety_code: 26-39
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P264-P270-P280-P301+P312-P305+P351+P338-P501

Chemistry & industry

Applications · 1 item

Uses3,4-(Methylenedioxy)toluene can be used as a cation scavenger for the selective cleavage of 4-(3,4-dimethoxyphenyl)benzyl (DMPBn) ethers affording the corresponding deprotected products in the presence of trifluoroacetic acid (TFA) in anhydrous CH2Cl2.It can also be used as a starting material to prepare: 1,3-Benzodioxole-5-carboxaldehyde via photooxidation using CBr4. 6-Methyl-1,3-benzodioxole-5-carboxaldehyde by treating with dichloromethylmethyl ether and TiCl4.