3-Fluoro-4-hydroxybenzeneacetic acid
Basic information
- CAS
458-09-3- Standard SMILES
O=C(O)Cc1ccc(O)c(F)c1- InChIKey
YRFBZAHYMOSSGX-UHFFFAOYSA-N- Molecular formula
- C8H7FO3
- Average molar mass
- 170.14 g/mol
- Monoisotopic mass
- 170.0379223
Names & identifiers
- Preferred name
- 3-Fluoro-4-hydroxybenzeneacetic acid
- IUPAC
- 2-(3-fluoro-4-hydroxyphenyl)acetic acid
- English name
- 3-Fluoro-4-hydroxyphenylacetic acid
- Molecular formula
- C8H7FO3
- Molecular weight
- 170.14
Names & synonyms
3-Fluoro-4-hydroxyphenylacetic acid458-09-33-Fluoro-4-hydroxybenzeneacetic acid66Z6BY4G4EDTXSID30196622RefChem:5017603-FPACDTXCID70119113207-275-82-(3-fluoro-4-hydroxyphenyl)acetic acid(3-fluoro-4-hydroxyphenyl)acetic acidMFCD00004348
Show more names
4-(Carboxymethyl)-2-fluorophenol3-Fluoro-4-HydroxyphenylaceticAci3-Fluoro-4-hydroxyphenylacetic acid,98%4-(Carboxymethyl)-2-fluorophenol, (3-Fluoro-4-hydroxyphenyl)acetic acid
Benzeneacetic acid, 3-fluoro-4-hydroxy-MLS0000286452-(3-fluoro-4-hydroxy-phenyl)acetic acidSMR000059137(3-Fluoro-4-hydroxy-phenyl)-acetic acid3-Fluoro-4-hydroxyphenylaceticacidEINECS 207-275-8(3-fluoro-4-hy
Database identifiers
- CAS
458-09-3- PubChem CID
- 68014
- DTXSID
DTXSID30196622- UNII
- 66Z6BY4G4E
- EC Number
- 207-275-8
- Nikkaji
- J196.169A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 132 · 132-134 °C (lit.)
- Boiling point
- 320.3 · 320.3±27.0 °C(Predicted)
- Density
- 1.423 · 1.423±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.3 · 4.30±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to beige
- InChI
- 1S/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
- InChIKey
- YRFBZAHYMOSSGX-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1ccc(O)c(F)c1
- CAS DataBase Reference
- 458 · 458-09-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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 47 reports by companies from 6 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29182900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
33 records
Compound notes
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