1-(4-Methyl-2-thienyl)ethan-1-one

HCID 83654CAS 13679-73-7

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)c1cc(C)cs1
InChIKey: NFZNHUNPIJPRMP-UHFFFAOYSA-N
Molecular formula: C7H8OS
Average molar mass: 140.2 g/mol
Monoisotopic mass: 140.02958588

Names & identifiers

Preferred name: 1-(4-Methyl-2-thienyl)ethan-1-one
IUPAC: 1-(4-methylthiophen-2-yl)ethanone
English name: 2-Acetyl-4-methylthiophene
Molecular formula: C7H8OS
Molecular weight: 140.2

Names & synonyms

Ethanone, 1-(4-methyl-2-thienyl)-1-(4-Methyl-2-thienyl)ethan-1-oneAI3-61742EINECS 237-180-7NSC 80386DTXSID50159931RefChem:425837DTXCID2082422237-180-713679-73-71-(4-methylthiophen-2-yl)ethanone2-Acetyl-4-methylthiophene

Show more names

CHEMBRDG-BB 4004647N-thiophen-2-ylbenzamide2-Acetyl-4-methylthiophene 97%1-(4-methyl-2-thienyl)ethanone(SALTDATA: FREE)

1-(4-Methyl-2-thienyl)ethanoneMFCD000273951-(4-methylthiophen-2-yl)ethan-1-one1-(4-Methyl-Thiophen-2-Yl)-EthanoneSCHEMBL1612962AKOS006223683SY101199CS-0186262

Database identifiers

CAS: 13679-73-7
PubChem CID: 83654
DTXSID: DTXSID50159931
EC Number: 237-180-7
Nikkaji: J236.244I

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 45.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 122

Physicochemical properties

Boiling point: 108 · 108-109 °C(lit.)
Density: 1.224 g/mL · 1.224 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5600(lit.)
Flash point: 221 °F · 221 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
BRN: 111378 · 111378
InChI: 1S/C7H8OS/c1-5-3-7(6(2)8)9-4-5/h3-4H,1-2H3
InChIKey: NFZNHUNPIJPRMP-UHFFFAOYSA-N
SMILES: Cc1csc(c1)C(C)=O
LogP: 1.186 · 1.186 (est)
CAS DataBase Reference: 13679 · 13679-73-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317-H319
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 22 · 22-36-43
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
PackingGroup: III
HS Code: 2934999090 · 2934999090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.