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870703-86-9 molecular structure
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3,3-difluoro-2-(pyrrolidin-2-ylmethyl)prop-2-enoic acid

ChemBase ID: 139575
Molecular Formular: C8H11F2NO2
Molecular Mass: 191.1752464
Monoisotopic Mass: 191.07578504
SMILES and InChIs

SMILES:
C1CC(NC1)CC(=C(F)F)C(=O)O
Canonical SMILES:
FC(=C(C(=O)O)CC1CCCN1)F
InChI:
InChI=1S/C8H11F2NO2/c9-7(10)6(8(12)13)4-5-2-1-3-11-5/h5,11H,1-4H2,(H,12,13)
InChIKey:
AADSEYMFBPZLJU-UHFFFAOYSA-N

Cite this record

CBID:139575 http://www.chembase.cn/molecule-139575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-difluoro-2-(pyrrolidin-2-ylmethyl)prop-2-enoic acid
IUPAC Traditional name
3,3-difluoro-2-(pyrrolidin-2-ylmethyl)prop-2-enoic acid
Synonyms
3,3-Difluoro-2-(2-pyrrolidinylmethyl)acrylic acid
3,3-二氟-2-(2-吡咯烷基甲基)丙烯酸
CAS Number
870703-86-9
MDL Number
MFCD07369715
PubChem SID
162233823
24882299
PubChem CID
16217641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
630462 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6697867  H Acceptors
H Donor LogD (pH = 5.5) -1.5699724 
LogD (pH = 7.4) -1.5647857  Log P -1.5648322 
Molar Refractivity 52.9511 cm3 Polarizability 16.1866 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
n20/D 1.4916(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C8H11F2NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 630462 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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