2-(((4-Fluorophenyl)Amino)Methyl)Phenol
Basic information
- CAS
198879-38-8- Standard SMILES
Oc1ccccc1CNc1ccc(F)cc1- InChIKey
JKTBLHUOEYLYNG-UHFFFAOYSA-N- Molecular formula
- C13H12FNO
- Average molar mass
- 217.24 g/mol
- Monoisotopic mass
- 217.09029217
Names & identifiers
- Preferred name
- 2-(((4-Fluorophenyl)Amino)Methyl)Phenol
- IUPAC
- 2-[(4-fluoroanilino)methyl]phenol
- English name
- 2-[(4-FLUORO-PHENYLAMINO)-METHYL]-PHENOL
- Molecular formula
- C13H12FNO
- Molecular weight
- 217.24
Names & synonyms
198879-38-82-{[(4-fluorophenyl)amino]methyl}phenol2-(((4-Fluorophenyl)amino)methyl)phenol2-([(4-Fluorophenyl)amino]methyl)phenol2-[[(4-Fluorophenyl)amino]methyl]phenolRefChem:446876108-597-02-[(4-Fluoro-phenylamino)-methyl]-phenol2-[(4-fluoroanilino)methyl]phenolMFCD00020058CHEMBL3596305SCHEMBL27616587
Show more names
Phenol, 2-[[(4-fluorophenyl)amino]methyl]-
SBB014143STK777749AKOS000240492SB78876BS-10764SY132321ST4108747CS-0307769
Database identifiers
- CAS
198879-38-8- PubChem CID
- 855073
- ChEMBL
CHEMBL3596305- EC Number
- 108-597-0
- Nikkaji
- J2.448.947G
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Melting point
- 122 · 122-123 °C(Solv: methanol (67-56-1))
- Boiling point
- 357.9 · 357.9±27.0 °C(Predicted)
- Density
- 1.261 · 1.261±0.06 g/cm3(Predicted)
- pka
- 9.7 · 9.70±0.30(Predicted)
- form
- solid
- InChI
- 1S/C13H12FNO/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16/h1-8,15-16H,9H2
- InChIKey
- JKTBLHUOEYLYNG-UHFFFAOYSA-N
- SMILES
- FC1=CC=C(NCC2=CC=CC=C2O)C=C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · WGK 3
- Storage Class
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
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Compound notes
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