CAS 20012-63-9 2-Benzyloxyaniline (HCID 240548)

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Basic information

CAS: 20012-63-9
Standard SMILES: Nc1ccccc1OCc1ccccc1
InChIKey: PLPVLSBYYOWFKM-UHFFFAOYSA-N
Molecular formula: C13H13NO
Average molar mass: 199.25 g/mol
Monoisotopic mass: 199.09971404

Names & identifiers

Preferred name: 2-Benzyloxyaniline
IUPAC: 2-phenylmethoxyaniline
English name: 2-Benzyloxyaniline
Molecular formula: C13H13NO
Molecular weight: 199.25

Names & synonyms

2-Benzyloxyaniline20012-63-9DTXSID10286656RefChem:85589DTXCID50237804628-010-6PLPVLSBYYOWFKM-UHFFFAOYSA-N2-(benzyloxy)aniline2-phenylmethoxyanilineBenzenamine, 2-(phenylmethoxy)-MFCD030938732-benzyloxy aniline

Show more names

2-Benzyloxyaniline hydrochlorideNSC 46882AKOS BC-2534AKOS BBB/397AKOS B0331672-Benzyloxy Anilline2-Benzyloxyaniline,97%

2-benzyloxy-phenylamineMJWNSC46882o-(Benzyloxy)anilineO-Benzyl-o-aminophenol2-(Benzyloxy)-aniline2-(benzyloxy)benzenamine2-Benzyloxyaniline, 97%

Database identifiers

CAS: 20012-63-9
PubChem CID: 240548
DTXSID: DTXSID10286656
EC Number: 628-010-6
Nikkaji: J1.278.316G

Properties

Computed structural properties

XLogP: 2.7
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: 177

Physicochemical properties

Melting point: 35 · 35-39 °C (lit.)
Boiling point: 113 °C/0.1mmHg · 113°C/0.1mmHg(lit.)
Density: 1.129 · 1.129±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), Dichloromethane (Slightly), Ethyl Acetate (Slightly), Met
pka: 4.4 · 4.40±0.10(Predicted)
form: Crystalline Powder or Lms
color: White to gray to brown
InChI: 1S/C13H13NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2
InChIKey: PLPVLSBYYOWFKM-UHFFFAOYSA-N
SMILES: Nc1ccccc1OCc2ccccc2
CAS DataBase Reference: 20012 · 20012-63-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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 CategoriesAcute Tox. 4 (10.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29221990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280a-P301+P310a-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Benzyloxyaniline was used to investigate crystal structure of benzyloxybenzoic acids and benzyloxyanilines by X-ray powder diffraction technique. It was also used in the synthesis of 2-benzyloxyphenylhydrazine.

General Description2-Benzyloxyaniline is an important intermediate in organic synthesis.