4-Benzyloxyaniline

HCID 22860CAS 6373-46-2

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Basic information

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 properties

XLogP: 3.1
Topological polar surface area: 35.3 Å²
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 29214200 · 29214200

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 1 item

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).