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50342-01-3 molecular structure
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quinoline-2-carbonyl chloride

ChemBase ID: 144936
Molecular Formular: C10H6ClNO
Molecular Mass: 191.61374
Monoisotopic Mass: 191.0137915
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc(n2)C(=O)Cl
Canonical SMILES:
ClC(=O)c1ccc2c(n1)cccc2
InChI:
InChI=1S/C10H6ClNO/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H
InChIKey:
WFVMVMAUXYOQSW-UHFFFAOYSA-N

Cite this record

CBID:144936 http://www.chembase.cn/molecule-144936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
quinoline-2-carbonyl chloride
IUPAC Traditional name
quinoline-2-carbonyl chloride
Synonyms
Quinaldoyl chloride
喹醛酰氯
CAS Number
50342-01-3
MDL Number
MFCD02683554
PubChem SID
24874521
162239148
PubChem CID
2760547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
525928 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 2.707643 
LogD (pH = 7.4) 2.707663  Log P 2.7076633 
Molar Refractivity 50.722 cm3 Polarizability 20.694853 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-98 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H6ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 525928 external link
Packaging
2 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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