alpha-Fluorobenzenepropanoic acid
Basic information
- CAS
457-45-4- Standard SMILES
O=C(O)C(F)Cc1ccccc1- InChIKey
SFJKLGCBWSLDGQ-UHFFFAOYSA-N- Molecular formula
- C9H9FO2
- Average molar mass
- 168.16 g/mol
- Monoisotopic mass
- 168.05865775
Names & identifiers
- Preferred name
- alpha-Fluorobenzenepropanoic acid
- IUPAC
- 2-fluoro-3-phenylpropanoic acid
- English name
- Benzenepropanoic acid, α-fluoro-
- Molecular formula
- C9H9FO2
- Molecular weight
- 168.16
Names & synonyms
2-fluoro-3-phenylpropanoic acidalpha-Fluorobenzenepropanoic acidDTXSID201307075RefChem:555717DTXCID801737022864-572-0457-45-4HYDROCINNAMIC ACID, alpha-FLUORO-Benzenepropanoic acid, alpha-fluoro-Benzenepropanoic acid, a-fluoro-NSC-84357alpha-Fluorohydrocinnamic acid
Show more names
Benzenepropanoic acid, α-fluoro-
NSC 84357BRN 2362893WLN: QVYF1R4-09-00-01766 (Beilstein Handbook Reference)SCHEMBL2464752-fluoro-3-phenylpropanoicacid38SXZ33SB8SCHEMBL1661507
Database identifiers
- CAS
457-45-4- PubChem CID
- 9978
- DTXSID
DTXSID201307075- UNII
- 38SXZ33SB8
- EC Number
- 864-572-0
- Nikkaji
- J49.293K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- storage temp.
- -20 °C, · -20°C, Inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- Boiling point
- 279.1 · 279.1±25.0 °C(Predicted)
- Density
- 1 · 1Ϊ+-.0.06 g/cm3(Predicted)
- Melting point
- 73.2 °C · 73.2 °C
- pka
- 2.55 · 2.55±0.10(Predicted)
- form
- Orange to Brown Semi-Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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 2 reports by companies from 1 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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