tert-butyl N-[(2-methylphenyl)methylidene]carbamate

• ChemBase ID: 142799
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: Cc1ccccc1/C=N/C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)/N=C/c1ccccc1C
• InChI: InChI=1S/C13H17NO2/c1-10-7-5-6-8-11(10)9-14-12(15)16-13(2,3)4/h5-9H,1-4H3
• InChIKey: WNCIPIOGTZEGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-methylphenyl)methylidene]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-methylphenyl)methylidene]carbamate
• Synonyms: N-(2-Methylphenylmethylene)carbamic acid tert-butyl ester; N-Boc-2-methylbenzylidenamine; o-Tolualdehyde N-(tert-butoxycarbonyl)imine; tert-Butyl N-[(2-methylphenyl)methylene]carbamate

Database IDs

• CAS Number: 479423-37-5
• MDL Number: MFCD17677172
• Beilstein Number: 10532568
• PubChem SID: 162237025
• PubChem CID: 11514059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4215868
• LogD (pH = 7.4): 3.4215868
• Log P: 3.4215868
• Molar Refractivity: 64.5354 cm^3
• Polarizability: 24.620985 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120 °C; 248 °F

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥96.5% (GC); 97%
• Empirical Formula (Hill Notation): C13H17NO2

DETAILS

Sigma Aldrich - 726222

Packaging
1 g in glass bottle