3-Methylbenzofuran

HCID 88939

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 21535-97-7
Standard SMILES: Cc1coc2ccccc12
InChIKey: ZRXHLJNBNWVNIM-UHFFFAOYSA-N
Molecular formula: C9H8O
Average molar mass: 132.16 g/mol
Monoisotopic mass: 132.05751488

Names & identifiers

Preferred name: 3-Methylbenzofuran
IUPAC: 3-methyl-1-benzofuran
English name: 3-Methylbenzofuran
Molecular formula: C9H8O
Molecular weight: 132.16

Names & synonyms

3-Methylbenzofuran21535-97-7912RQB3DCWDTXSID30175871EINECS 244-427-2RefChem:504143DTXCID8098362244-427-23-Methyl-1-benzofuran3-Methyl-benzofuranBenzofuran, 3-methyl-MFCD00205641

Show more names

RARECHEM AM LA 00123-Methylbenzofurane3-Methylbenzofuran>3-Methylbenzofuran 97%3-Methylbenzofuran,98%3-Methyl-1-benzofuran，98%

3-methylbenzo[b]furanUNII-912RQB3DCWSCHEMBL12183F14546Z1203161674LITHIUMCYANIDE3-Methyl-1-benzofFT-0616124

Database identifiers

CAS: 21535-97-7
PubChem CID: 88939
DTXSID: DTXSID30175871
UNII: 912RQB3DCW
EC Number: 244-427-2
Nikkaji: J226.221E

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 13.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 122

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Boiling point: 195 · 195-197 °C/760 mmHg
Density: 1.046 g/mL · 1.046 g/mL at 25 °C
refractive index: 1.5535 · 1.5535-1.5555
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear colorless to light yellow
InChI: 1S/C9H8O/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKey: ZRXHLJNBNWVNIM-UHFFFAOYSA-N
SMILES: Cc1coc2ccccc12
CAS DataBase Reference: 21535 · 21535-97-7(CAS DataBase Reference)
FDA UNII: 912 RQB3DCW · 912RQB3DCW
NIST Chemistry Reference: 3 · Benzofuran, 3-methyl-(21535-97-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P301+P312+P330-P305+P351+P338+P310
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T,Xn
Risk Statements: 10 · 10-41-22
Safety Statements: 24 · 24/25-39-26
RIDADR: 1993 · 1993
WGK Germany: 3 · 3
Hazard Note: Toxic
HS Code: 29329990 · 29329990
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 (95.2%): 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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 1993
hs_code: 29329990
risk_code: 10-41-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: T,Xn
hazard_note: Toxic
safety_code: 24/25-39-26
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P280-P301+P312+P330-P305+P351+P338+P310

Chemistry & industry

Applications

Uses3-Methylbenzofuran is used in enantioselective preparation of Benzoheterocycles via Iridium-catalyzed Hydrogenation of Indole and Benzofuran derivatives.