4-(Thiophen-2-yl)benzaldehyde

HCID 736499

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Basic information

CAS: 107834-03-7
Standard SMILES: O=Cc1ccc(-c2cccs2)cc1
InChIKey: UECDQUOWFRTJOH-UHFFFAOYSA-N
Molecular formula: C11H8OS
Average molar mass: 188.25 g/mol
Monoisotopic mass: 188.02958588

Names & identifiers

Preferred name: 4-(Thiophen-2-yl)benzaldehyde
IUPAC: 4-thiophen-2-ylbenzaldehyde
English name: 3-Thiophen-2-yl-benzaldehyde
Molecular formula: C11H8OS
Molecular weight: 188.25

Names & synonyms

4-(thiophen-2-yl)benzaldehydeRefChem:517012623-767-9107834-03-74-(2-thienyl)benzaldehyde4-Thiophen-2-yl-benzaldehyde4-thiophen-2-ylbenzaldehyde4-(2-Thienyl)benzaldeydeMFCD02682003SCHEMBL58524-(Thien-2-yl)benzaldehydeCHEMBL1922272

Show more names

AKOS BAR-0194AKOS BAR-0193TIMTEC-BB SBB005905SALOR-INT L300144-1EA2-(4-Formylphenyl)thiopheneBENZALDEHYDE, 4-(2-THIENYL)-

DTXSID403530424-(2-Thienyl)benzaldeyde, 97%SY064507EN300-176951F9995-0541Benzaldehyde,4-(2-thienyl)-4-(2-thieBB 0222527

Database identifiers

CAS: 107834-03-7
PubChem CID: 736499
DTXSID: DTXSID40353042
ChEMBL: CHEMBL1922272
EC Number: 623-767-9
Nikkaji: J959.127C

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 45.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 65 · 65-69 °C (lit.)
Boiling point: 324.9 · 324.9±25.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
form: solid
InChI: 1S/C11H8OS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-8H
InChIKey: UECDQUOWFRTJOH-UHFFFAOYSA-N
SMILES: O=Cc1ccc(cc1)-c2cccs2
CAS DataBase Reference: 107834 · 107834-03-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2934999090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Applications

Uses4-(Thiophen-2-yl)benzaldehyde is a useful component in the synthesis of stimulus-responsive luminescent organic materials via reactive an inkjet printing system.