t-Butyl carbanilate

HCID 137930

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Basic information

CAS: 3422-01-3
Standard SMILES: CC(C)(C)OC(=O)Nc1ccccc1
InChIKey: KZZHPWMVEVZEFG-UHFFFAOYSA-N
Molecular formula: C11H15NO2
Average molar mass: 193.24 g/mol
Monoisotopic mass: 193.11027872

Names & identifiers

Preferred name: t-Butyl carbanilate
IUPAC: tert-butyl N-phenylcarbamate
English name: N-BOC ANILINE
Molecular formula: C11H15NO2
Molecular weight: 193.24

Names & synonyms

3422-01-3t-Butyl carbanilateDTXSID20187802RefChem:1099354DTXCID40110293tert-Butyl PhenylcarbamateN-Boc-anilinetert-Butyl N-PhenylcarbamateN-(TERT-BUTOXYCARBONYL)ANILINEtert-Butyl Carbanilateboc anilineMFCD00043723

Show more names

TIMTEC-BB SBB008371N-Boc-aniline-13C6-15N

Carbanilic acid, tert-butyl esterCarbamic acid, phenyl-, 1,1-dimethylethyl ester(tert-butoxy)-N-benzamideN-BOC ANILINECARBANILIC ACID TERT-BUTYL ESTERtert-Butyl PhenylurethaneN-tert-butoxycarbonylanilineN-Boc-aniline 97%

Database identifiers

CAS: 3422-01-3
PubChem CID: 137930
DTXSID: DTXSID20187802
ChEMBL: CHEMBL5187951
Nikkaji: J122.197C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 133 · 133-137 °C(lit.)
Boiling point: 235.3 · 235.3±9.0 °C(Predicted)
Density: 1.082 · 1.082±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 13.86 · 13.86±0.70(Predicted)
color: White to pale brown
InChI: 1S/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
InChIKey: KZZHPWMVEVZEFG-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)Nc1ccccc1
CAS DataBase Reference: 3422 · 3422-01-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2924297099 · 2924297099
Storage Class: 11 · 11 - Combustible Solids