(1-Amino-2-fluorocyclohexa-2,4-dien-1-yl)acetic acid
Basic information
- CAS
84145-28-8- Standard SMILES
NC1(CC(=O)O)CC=CC=C1F- InChIKey
MWXZRLGLOQOUMV-UHFFFAOYSA-N- Molecular formula
- C8H10FNO2
- Average molar mass
- 171.17 g/mol
- Monoisotopic mass
- 171.06955672
Names & identifiers
- Preferred name
- (1-Amino-2-fluorocyclohexa-2,4-dien-1-yl)acetic acid
- IUPAC
- 2-(1-amino-2-fluorocyclohexa-2,4-dien-1-yl)acetic acid
- English name
- (±)-amino(2-fluorophenyl)acetic acid
- Molecular formula
- C8H8FNO2
- Molecular weight
- 169.16
Names & synonyms
DTXSID001004411(1-Amino-2-fluorocyclohexa-2,4-dien-1-yl)acetic acidEinecs 282-253-92-(o-Fluorophenyl)glycine2-fluoro-dl-α-phenylglycine2-Fluoro-DL-phenylglycine97%2-(2-Fluorophenyl)-DL-glycine2-amino(2-fluorophenyl)acetic acid2-Fluoro-DL-α-phenylglycine(1)-Amino(2-fluorophenyl)acetic acid(±)-amino(2-fluorophenyl)acetic acidBenzeneacetic acid, a-aMino-2-fluoro-
Database identifiers
- CAS
84145-28-8- PubChem CID
- 44153269
- DTXSID
DTXSID001004411
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Melting point
- 290 °C · 290 °C (subl.) (lit.)
- Boiling point
- 283.1 · 283.1±30.0 °C(Predicted)
- Density
- 1.347 · 1.347±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- Aqueous acid (Slightly, Heated, Sonicated)
- form
- Solid
- pka
- 1.66 · 1.66±0.10(Predicted)
- color
- Pale Beige to Light Beige
- BRN
- 3031716 · 3031716
- Major Application
- peptide synthesis
- InChI
- 1S/C8H8FNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
- InChIKey
- CGNMJIBUVDGMIY-UHFFFAOYSA-N
- SMILES
- NC(C(O)=O)c1ccccc1F
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2922498590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses(2-Fluorophenyl)glycine
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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