2-Propenoic acid, 3-(3-bromo-4-fluorophenyl)-
Basic information
- CAS
160434-49-1- Standard SMILES
O=C(O)/C=C/c1ccc(F)c(Br)c1- InChIKey
ZNIGVADAKXOMQH-DUXPYHPUSA-N- Molecular formula
- C9H6BrFO2
- Average molar mass
- 245.04 g/mol
- Monoisotopic mass
- 243.95352
Names & identifiers
- Preferred name
- 2-Propenoic acid, 3-(3-bromo-4-fluorophenyl)-
- IUPAC
- (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoic acid
- English name
- 3-Bromo-4-fluorocinnamic acid
- Molecular formula
- C9H6BrFO2
- Molecular weight
- 245.05
Names & synonyms
2-Propenoic acid, 3-(3-bromo-4-fluorophenyl)-RefChem:482042605-209-63-Bromo-4-fluorocinnamic acid(E)-3-(3-bromo-4-fluorophenyl)acrylic acid370867-85-9MFCD00143095(2E)-3-(3-bromo-4-fluorophenyl)prop-2-enoic acid(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoic acid2-Propenoic acid, 3-(3-bromo-4-fluorophenyl)-, (2E)-(E)-3-(3-bromo-4-fluoro-phenyl)prop-2-enoic acidSCHEMBL290718
Show more names
CAS:160434-49-1TIMTEC-BB SBB003187RARECHEM BK HW 01933-Bromo-4-fluorociamicacid3-Bromo-4-fluorocinnamicacid99%3-Bromo-4-fluorocinnamic acid 99%3-BROMO-4-FLUOROCINNAMIC ACID USP/EP/BP3-(3-Bromo-4-fluoro-phenyl)-acrylic acid
3-(3-bromo-4-fluorophenyl)-(2E)-2-Propenoic acidZNIGVADAKXOMQH-DUXPYHPUSA-NSBB0031874-fluoro-3-bromo-trans-cinnamic acidAKOS000141782AC-4178CS-W016724FB67505
Database identifiers
- CAS
160434-49-1- PubChem CID
- 688312
- EC Number
- 605-209-6
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- Melting point
- 189 · 189-192 °C
- Boiling point
- 337.4 · 337.4±32.0 °C(Predicted)
- Density
- 1.6228 · 1.6228 (rough estimate)
- refractive index
- 1.424 · 1.4240 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 4.25 · 4.25±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- BRN
- 8977970 · 8977970
- CAS DataBase Reference
- 160434 · 160434-49-1(CAS DataBase Reference)
- 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
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 28A-26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…