CAS 18791-78-1 4-Bromothiophene-3-carboxaldehyde (HCID 2764207)

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Basic information

CAS: 18791-78-1
Standard SMILES: O=Cc1cscc1Br
InChIKey: ZDVHJQOCVBTMOF-UHFFFAOYSA-N
Molecular formula: C5H3BrOS
Average molar mass: 191.05 g/mol
Monoisotopic mass: 189.90879782

Names & identifiers

Preferred name: 4-Bromothiophene-3-carboxaldehyde
IUPAC: 4-bromothiophene-3-carbaldehyde
English name: 3-BROMO-4-FORMYLTHIOPHENE
Molecular formula: C5H3BrOS
Molecular weight: 191.05

Names & synonyms

4-Bromothiophene-3-carboxaldehydeRefChem:520590631-577-24-bromothiophene-3-carbaldehyde18791-78-13-Bromo-4-formylthiophene4-BROMO-3-THIOPHENECARBALDEHYDE3-Thiophenecarboxaldehyde, 4-bromo-MFCD013189603-Formyl-4-bromothiophene4-bromo-3-thiophenealdehydeSCHEMBL1244775

Show more names

CHEMBRDG-BB 43003323- bromothiophene -4- formaldehyde4-Bromothiophene-3-carboxaldehyde >4-bromothiophene-3-carbaldehyde(SALTDATA: FREE)

4-bromo-thiophene-3-carbaldehydeDTXSID303773584-BROMO-3-FORMYLTHIOPHENEZDVHJQOCVBTMOF-UHFFFAOYSA-NSBB091234AKOS005070902AB08778CS-W006503

Database identifiers

CAS: 18791-78-1
PubChem CID: 2764207
DTXSID: DTXSID30377358
EC Number: 631-577-2
Nikkaji: J148.054E

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 45.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 96.4

Physicochemical properties

Boiling point: 96 °/5mm · 96°/5mm
Density: 1.789 · 1.789±0.06 g/cm3(Predicted)
refractive index: 1.631 to · 1.6310 to 1.6350
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: clear liquid
color: Light yellow to Yellow to Orange
InChI: 1S/C5H3BrOS/c6-5-3-8-2-4(5)1-7/h1-3H
InChIKey: ZDVHJQOCVBTMOF-UHFFFAOYSA-N
SMILES: Brc1cscc1C=O
CAS DataBase Reference: 18791 · 18791-78-1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.1%): 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 41 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 (95.1%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses3-BroMo-4-forMylthiophene is used in the dehalogenation and hydrogenation of halogenated heteroatom aldehydes. Also used in the production of NIR-absorbing polycarboxylic acids as polymer dye fo r dye sensitized solar cells.