tert-butyl N-(phenylmethylidene)carbamate

• ChemBase ID: 142709
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: CC(C)(C)OC(=O)/N=C/c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)/N=C/c1ccccc1
• InChI: InChI=1S/C12H15NO2/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h4-9H,1-3H3
• InChIKey: XFRQMBFCAKTYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(phenylmethylidene)carbamate
• IUPAC Traditional name: tert-butyl N-(phenylmethylidene)carbamate
• Synonyms: N-(tert-Butoxycarbonyl)benzylideneamine; N-[Phenylmethlene]-carbamic acid tert-butyl ester; N-Boc-benzaldimine; tert-Butyl N-benzylidenecarbamate; Benzaldehyde N-(tert-butoxycarbonyl)imine; tert-Butyl (phenylmethylene)carbamate; N-(叔丁氧基羰基)苯亚甲基胺; N-Boc-苯甲醛亚胺; N-苯亚甲基]-氨基甲酸叔丁酯; N-苯亚甲基氨基甲酸叔丁酯; 苯甲醛 N-(叔丁氧羰基)亚胺; (苯基亚甲基)氨基甲酸叔丁酯

Database IDs

• CAS Number: 150884-50-7
• MDL Number: MFCD11041300
• Beilstein Number: 6324080
• PubChem SID: 162236935
• PubChem CID: 9859103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9081655
• LogD (pH = 7.4): 2.9081655
• Log P: 2.9081655
• Molar Refractivity: 59.4942 cm^3
• Polarizability: 22.855808 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; ≥98.0% (GC)
• Empirical Formula (Hill Notation): C12H15NO2

DETAILS

Sigma Aldrich - 713376

Packaging
1 g in glass bottle