CAS 160434-49-1 3-(3-Bromo-4-fluorophenyl)-2-propenoic acid (HCID 688311)

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Basic information

CAS: 160434-49-1
Standard SMILES: O=C(O)C=Cc1ccc(F)c(Br)c1
InChIKey: ZNIGVADAKXOMQH-UHFFFAOYSA-N
Molecular formula: C9H6BrFO2
Average molar mass: 245.04 g/mol
Monoisotopic mass: 243.95352

Names & identifiers

Preferred name: 3-(3-Bromo-4-fluorophenyl)-2-propenoic acid
IUPAC: 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

DTXSID4012619203-(3-BROMO-4-FLUOROPHENYL)-2-PROPENOIC ACIDRefChem:491766DTXCID101692611160434-49-13-(3-bromo-4-fluorophenyl)prop-2-enoic acid3-(3-bromo-4-fluoro-phenyl)prop-2-enoic Acid(E)-3-(3-bromo-4-fluoro-phenyl)prop-2-enoic acidSCHEMBL290719ZNIGVADAKXOMQH-UHFFFAOYSA-NAKOS0281100843-(3-bromo-4-fluorophenyl)acrylic acid

Show more names

CAS:160434-49-1TIMTEC-BB SBB003187RARECHEM BK HW 01933-Bromo-4-fluorociamicacid3-Bromo-4-fluorocinnamic acid3-Bromo-4-fluorocinnamicacid99%3-Bromo-4-fluorocinnamic acid 99%3-BROMO-4-FLUOROCINNAMIC ACID USP/EP/BP(E)-3-(3-bromo-4-fluorophenyl)acrylic acid

3-(3-Bromo-4-fluoro-phenyl)-acrylic acidDB-043457

Database identifiers

CAS: 160434-49-1

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 37.3 Å²
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

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.