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479423-37-5 molecular structure
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tert-butyl N-[(2-methylphenyl)methylidene]carbamate

ChemBase ID: 142799
Molecular Formular: C13H17NO2
Molecular Mass: 219.27958
Monoisotopic Mass: 219.12592879
SMILES and InChIs

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

Cite this record

CBID:142799 http://www.chembase.cn/molecule-142799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
479423-37-5
MDL Number
MFCD17677172
Beilstein Number
10532568
PubChem SID
162237025
PubChem CID
11514059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
726222 external link Add to cart Please log in.
Data Source Data ID
PubChem 11514059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4215868  LogD (pH = 7.4) 3.4215868 
Log P 3.4215868  Molar Refractivity 64.5354 cm3
Polarizability 24.620985 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
120 °C expand Show data source
248 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥96.5% (GC) expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H17NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 726222 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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