Basic information
- CAS
459-32-5- Standard SMILES
O=C(O)C=Cc1ccc(F)cc1- InChIKey
ISMMYAZSUSYVQG-UHFFFAOYSA-N- Molecular formula
- C9H7FO2
- Average molar mass
- 166.15 g/mol
- Monoisotopic mass
- 166.04300768
Names & identifiers
- Preferred name
- 3-(4-Fluorophenyl)-2-propenoic acid
- IUPAC
- 3-(4-fluorophenyl)prop-2-enoic acid
- English name
- 4-Fluorocinnamic acid
- Molecular formula
- C9H7FO2
- Molecular weight
- 166.15
Names & synonyms
3-(4-fluorophenyl)-2-propenoic acidDTXSID901293255RefChem:493065DTXCID401723815459-32-53-(4-fluorophenyl)prop-2-enoic acid2-Propenoic acid, 3-(4-fluorophenyl)-4-fluoro cinnamic acid4-fluoro-cinnamic acidEnamine_000994para-fluoro-cinnamic acidNCIOpen2_000582
Show more names
P-FLUOROCINNAMIC ACIDAKOS 92741(E)-3-(4-FLAKOS BB/00354-fluoride acidAKOS BBS-000064744-Fluorocinmic acidTIMTEC-BB SBB005718RARECHEM BK HC T3304-FUOROCINNAMIC ACID
SCHEMBL81379ISMMYAZSUSYVQG-UHFFFAOYSA-NAKOS017268661AB00375SY036413DB-051340DB-063445(2E)-3-(4-FLUOROPHENYL)ACRYLIC ACID
Database identifiers
- CAS
459-32-5- PubChem CID
- 98070
- DTXSID
DTXSID901293255- EC Number
- 207-288-9
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 209 · 209-210 °C (lit.)
- Boiling point
- 290 °C · 290°C (rough estimate)
- Density
- 1.2247 · 1.2247 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.43 · 4.43±0.10(Predicted)
- form
- Crystalline Solid
- color
- White to off-white
- BRN
- 2613441 · 2613441
- InChI
- InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
- InChIKey
- ISMMYAZSUSYVQG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C=CC1=CC=C(F)C=C1
- CAS DataBase Reference
- 459 · 459-32-5(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · 4-Fluorocinnamic acid(459-32-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P310-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38-34
- Safety Statements
- 37 · 37/39-26-45-36/37/39-27-24/25
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29163900 · 29163900
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information2-Propenoic acid, 3-(4-fluorophenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (14.3%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29163900
- risk_code
- 36/37/38-34
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,C
- safety_code
- 37/39-26-45-36/37/39-27-24/25
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P310-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Fluorocinnamic acid was used in growth medium for the Arthrobacter sp. strain G1.
General DescriptionThe shock loading of 4-fluorocinnamic acid (4-FCA) was treated using a rotating biological contactor (RBC).
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 4-Fluorocinnamic acid is a member of cinnamic acids.
Related reactions
67 records
Compound notes
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