tert-butyl N,N-bis(2-chloroethyl)carbamate

• ChemBase ID: 64574
• Molecular Formular: C9H17Cl2NO2
• Molecular Mass: 242.14278
• Monoisotopic Mass: 241.06363415
• SMILES: C(N(C(=O)OC(C)(C)C)CCCl)CCl
• Canonical SMILES: ClCCN(C(=O)OC(C)(C)C)CCCl
• InChI: InChI=1S/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3
• InChIKey: FQZLNQAUUMSUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N,N-bis(2-chloroethyl)carbamate
• IUPAC Traditional name: tert-butyl N,N-bis(2-chloroethyl)carbamate
• Synonyms: tert-Butyl bis(2-chloroethyl)carbamate; tert-Butyl N,N-bis(2-chloroethyl)carbamate

Database IDs

• CAS Number: 118753-70-1
• MDL Number: MFCD06858679
• PubChem SID: 162030313
• PubChem CID: 11230235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4192944
• LogD (pH = 7.4): 2.4192944
• Log P: 2.4192944
• Molar Refractivity: 58.3751 cm^3
• Polarizability: 22.959808 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%