Basic information
- Standard SMILES
O=Cc1ccc(Br)s1- InChIKey
GFBVUFQNHLUCPX-UHFFFAOYSA-N- Molecular formula
- C5H3BrOS
- Average molar mass
- 191.05 g/mol
- Monoisotopic mass
- 189.90879782
Names & identifiers
- Preferred name
- 5-Bromothiophene-2-carbaldehyde
- IUPAC
- 5-bromothiophene-2-carbaldehyde
- English name
- 5-Bromothiophene-2-carbaldehyde
- Molecular formula
- C5H3BrOS
- Molecular weight
- 191.05
Names & synonyms
5-Bromothiophene-2-carbaldehyde5-Bromo-2-thiophenecarboxaldehyde5-Bromothiophene-2-carboxaldehyde2-Thiophenecarboxaldehyde, 5-bromo-EINECS 225-176-8DTXSID40197004RefChem:102215DTXCID10119495225-176-8GFBVUFQNHLUCPX-UHFFFAOYSA-N4701-17-15-bromo-thiophene-2-carbaldehyde
Show more names
5-BROMOTHIOPHENE-2-ALDEHYDE5-bromo-2-thiophencarboxaldehydeEA356AKOS BBS-00003268TIMTEC-BB SBB0002945-bromothenaldehyde5-Bromothiophene-2-c
2-BROMO-5-FORMYLTHIOPHENE5-Bromo-2-thiophenecarbaldehyde5-Bromo-2-formylthiopheneMFCD000054322-Bromo-5-thiophenecarboxaldehyde5-bromothien-2-aldehydeSCHEMBL509755-bromothiophenecarboxaldehyde
Database identifiers
- CAS
4701-17-1- PubChem CID
- 78428
- DTXSID
DTXSID40197004- EC Number
- 225-176-8
- Nikkaji
- J148.043J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 96.4
Physicochemical properties
- Melting point
- 55 °C · 55°C
- Boiling point
- 105 · 105-107 °C11 mm Hg(lit.)
- Density
- 1.607 g/mL · 1.607 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.637(lit.)
- Flash point
- 210 °F · 210 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in chloroform and methanol.
- form
- Liquid After Melting
- color
- Clear yellow to brown
- Sensitive
- Air Sensitive
- BRN
- 108404 · 108404
- InChI
- 1S/C5H3BrOS/c6-5-2-1-4(3-7)8-5/h1-3H
- InChIKey
- GFBVUFQNHLUCPX-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(Br)s1
- LogP
- 2.566 · 2.566 (est)
- CAS DataBase Reference
- 4701 · 4701-17-1(CAS DataBase Reference)
- NIST Chemistry Reference
- 5 · 5-Bromo-2-thiophenecarboxaldehyde(4701-17-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 36 · 36/37/39-26-22-36
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant/Air Sensitive
- TSCA
- N
- HS Code
- 29349990 · 29349990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (10%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 10 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (20%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- N
- hs_code
- 29349990
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant/Air Sensitive
- safety_code
- 36/37/39-26-22-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses5-Bromo-2-thiophenecarboxaldehyde was used to prepare 5-[18F]fluoro-2-2-thiophene carboxaldehyde. Also is used in biological studies as anti-inflammatory and anti-tumor activity of the marine mangrove Rhizophora apiculata.
Upstream & downstream products
Upstream raw materials
Downstream products
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