4-Benzyloxyaniline
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Basic information
- CAS
6373-46-2- Standard SMILES
Nc1ccc(OCc2ccccc2)cc1- InChIKey
FIIDVVUUWRJXLF-UHFFFAOYSA-N- Molecular formula
- C13H13NO
- Average molar mass
- 199.25 g/mol
- Monoisotopic mass
- 199.09971404
Names & identifiers
- Preferred name
- 4-Benzyloxyaniline
- IUPAC
- 4-phenylmethoxyaniline
- English name
- 4-Benzyloxyaniline
- Molecular formula
- C13H13NO
- Molecular weight
- 199.25
Names & synonyms
4-Benzyloxyanilinep-Benzyloxyanilinep-(Benzyloxy)anilineANILINE, p-BENZYLOXY-Aniline, p-(benzyloxy)-4-(Phenylmethoxy)benzenamineEINECS 228-917-3NSC 59995BRN 2101629DTXSID002131533-13-00-01000 (Beilstein Handbook Reference)RefChem:97983
Show more names
AKOS B020052AKOS BBB/085ASISCHEM C153854-BENZLOXYANILINEp-benzyloxy-anilinLapatinib impurity DLapatinib Impurity 30
DTXCID00135644228-917-3FIIDVVUUWRJXLF-UHFFFAOYSA-N4-(benzyloxy)aniline6373-46-24-phenylmethoxyaniline4-BenzyloxyanalineBenzenamine, 4-(phenylmethoxy)-
Database identifiers
- CAS
6373-46-2- PubChem CID
- 22860
- DTXSID
DTXSID00213153- ChEMBL
CHEMBL1351571- UNII
- QBF5MHJ2MV
- EC Number
- 228-917-3
- Nikkaji
- J235F
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
LogP2.2
Physicochemical properties
- Melting point
- 54 · 54-55 °C
- Boiling point
- 161 · 161-164 °C(Press: 0.25 Torr)
- Density
- 1.129 · 1.129±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to crystal
- pka
- 5.17 · 5.17±0.10(Predicted)
- color
- White to Gray to Brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
- Xi
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 2 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
- hs_code
- 29214200
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses4-Benzyloxyaniline is an intermediate in the synthesis of Acetaminophen-d3, the labeled analogue of Acetaminophen (A161220), an analgesic; antipyretic (1,2). It can be used to prepare N-(4-phenoxyphenyl)benzenesulfonamide derivatives that may be antagonists for the nonsteroidal progesterone receptor (3).
Upstream & downstream products
Upstream raw materials
Related reactions
168 records
Compound notes
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