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118753-70-1 molecular structure
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tert-butyl N,N-bis(2-chloroethyl)carbamate

ChemBase ID: 64574
Molecular Formular: C9H17Cl2NO2
Molecular Mass: 242.14278
Monoisotopic Mass: 241.06363415
SMILES and InChIs

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

Cite this record

CBID:64574 http://www.chembase.cn/molecule-64574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
118753-70-1
MDL Number
MFCD06858679
PubChem SID
162030313
PubChem CID
11230235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11230235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4192944  LogD (pH = 7.4) 2.4192944 
Log P 2.4192944  Molar Refractivity 58.3751 cm3
Polarizability 22.959808 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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