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2425-74-3 molecular structure
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N-tert-butylformamide

ChemBase ID: 150265
Molecular Formular: C5H11NO
Molecular Mass: 101.14694
Monoisotopic Mass: 101.08406398
SMILES and InChIs

SMILES:
CC(C)(C)NC=O
Canonical SMILES:
O=CNC(C)(C)C
InChI:
InChI=1S/C5H11NO/c1-5(2,3)6-4-7/h4H,1-3H3,(H,6,7)
InChIKey:
SDLAKRCBYGZJRW-UHFFFAOYSA-N

Cite this record

CBID:150265 http://www.chembase.cn/molecule-150265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-tert-butylformamide
IUPAC Traditional name
N-tert-butylformamide
Synonyms
N-tert-Butylformamide
N-叔丁基甲酰胺
CAS Number
2425-74-3
EC Number
219-369-6
MDL Number
MFCD00003277
Beilstein Number
1738869
PubChem SID
24847331
162244426
PubChem CID
17045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
117471 external link Add to cart Please log in.
Data Source Data ID
PubChem 17045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.56116  H Acceptors
H Donor LogD (pH = 5.5) 0.19864798 
LogD (pH = 7.4) 0.19864866  Log P 0.19864868 
Molar Refractivity 28.6777 cm3 Polarizability 11.1500025 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
16 °C(lit.) expand Show data source
Boiling Point
202 °C(lit.) expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
0.903 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.433(lit.) expand Show data source
RTECS
LQ1450000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
HCONHC(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 117471 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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