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690632-20-3 molecular structure
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3,3,3-trifluoro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)propanoic acid

ChemBase ID: 142236
Molecular Formular: C13H14F3NO2
Molecular Mass: 273.2509696
Monoisotopic Mass: 273.09766335
SMILES and InChIs

SMILES:
c1ccc2c(c1)CCC(N2)CC(C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)C(C(F)(F)F)CC1CCc2c(N1)cccc2
InChI:
InChI=1S/C13H14F3NO2/c14-13(15,16)10(12(18)19)7-9-6-5-8-3-1-2-4-11(8)17-9/h1-4,9-10,17H,5-7H2,(H,18,19)
InChIKey:
AXIQSYQEUQWCDQ-UHFFFAOYSA-N

Cite this record

CBID:142236 http://www.chembase.cn/molecule-142236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,3-trifluoro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)propanoic acid
IUPAC Traditional name
3,3,3-trifluoro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)propanoic acid
Synonyms
3-(1,2,3,4-Tetrahydroquinolin-2-yl)-2-(trifluoromethyl) propionic acid
3-(1,2,3,4-四氢喹啉-2-基)-2-(三氟甲基)丙酸
CAS Number
690632-20-3
MDL Number
MFCD08705237
PubChem SID
24883618
162236466
PubChem CID
16217861

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
648914 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217861 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.171775  H Acceptors
H Donor LogD (pH = 5.5) 1.7390614 
LogD (pH = 7.4) 0.037628885  Log P 2.0650609 
Molar Refractivity 64.8786 cm3 Polarizability 23.448908 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)
Flash Point
132.8 °F expand Show data source
56 °C expand Show data source
Density
1.2341 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.5093 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1992 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H400 expand Show data source
GHS Precautionary statements
P273-P301 + 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 1992 3/PG 3 expand Show data source
Purity
90% expand Show data source
Empirical Formula (Hill Notation)
C13H14F3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 648914 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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