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118896-93-8 molecular structure
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2-methylquinoline; phosphoric acid

ChemBase ID: 130705
Molecular Formular: C10H12NO4P
Molecular Mass: 241.180341
Monoisotopic Mass: 241.0503945
SMILES and InChIs

SMILES:
Cc1ccc2ccccc2n1.OP(=O)(O)O
Canonical SMILES:
OP(=O)(O)O.Cc1ccc2c(n1)cccc2
InChI:
InChI=1S/C10H9N.H3O4P/c1-8-6-7-9-4-2-3-5-10(9)11-8;1-5(2,3)4/h2-7H,1H3;(H3,1,2,3,4)
InChIKey:
RQCUDCLBKWDRRL-UHFFFAOYSA-N

Cite this record

CBID:130705 http://www.chembase.cn/molecule-130705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylquinoline; phosphoric acid
IUPAC Traditional name
phosphoric acid; quinaldine
Synonyms
Quinaldine phosphate salt
2-甲基喹啉
喹哪啶 磷酸盐
CAS Number
118896-93-8
MDL Number
MFCD00079536
PubChem SID
162224983
PubChem CID
71308332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Q2626 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1056225  LogD (pH = 7.4) 2.2598863 
Log P 2.2622707  Molar Refractivity 44.5708 cm3
Polarizability 18.842726 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.06 g/mL(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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