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693-13-0 molecular structure
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(propan-2-yl)({[(propan-2-yl)imino]methylidene})amine

ChemBase ID: 131605
Molecular Formular: C7H14N2
Molecular Mass: 126.19946
Monoisotopic Mass: 126.11569846
SMILES and InChIs

SMILES:
CC(C)N=C=NC(C)C
Canonical SMILES:
CC(N=C=NC(C)C)C
InChI:
InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3
InChIKey:
BDNKZNFMNDZQMI-UHFFFAOYSA-N

Cite this record

CBID:131605 http://www.chembase.cn/molecule-131605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(propan-2-yl)({[(propan-2-yl)imino]methylidene})amine
IUPAC Traditional name
diisopropylcarbodiimide
Synonyms
DIC
N,N′-Diisopropylcarbodiimide
N,N′-二异丙基碳二亚胺
CAS Number
693-13-0
EC Number
211-743-7
MDL Number
MFCD00065689
Beilstein Number
878281
PubChem SID
162225883
PubChem CID
12734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D4781 external link Add to cart Please log in.
Data Source Data ID
PubChem 12734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7392178  LogD (pH = 7.4) 1.740468 
Log P 1.740484  Molar Refractivity 38.6268 cm3
Polarizability 14.769711 Å3 Polar Surface Area 24.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
145-148 °C(lit.) expand Show data source
Flash Point
31 °C expand Show data source
87.8 °F expand Show data source
Density
0.815 g/mL at 20 °C(lit.) expand Show data source
RTECS
FF2175000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2929 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
10-26-37/38-41-42/43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H315-H317-H318-H330-H334-H335 expand Show data source
GHS Precautionary statements
P260-P280-P284-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2929 6.1/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D4781 external link
Application
替代肽合成中的二环己基碳二亚胺。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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