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METHYLQUINOLINE-8-CARBOXYLATE structure
METHYLQUINOLINE-8-CARBOXYLATE structure

METHYLQUINOLINE-8-CARBOXYLATE

Iupac Name:ethane-1,2-diol
CAS No.: 107-21-1
Molecular Weight:62.06784
Modify Date.: 2022-08-03 08:54
1. Names and Identifiers
1.1 Name
METHYLQUINOLINE-8-CARBOXYLATE
1.2 Synonyms

8-Quinoline-carboxylic acid ethyl ester Methyl 8-quinolinecarboxylate METHYLQUINOLINE-8-CARBOXYLATE Quinoline-8-carboxylic acid Methyl ester

1.3 CAS No.
107-21-1
1.4 CID
174
1.5 Molecular Formula
C10H11BrN2O (isomer)
1.6 Inchi
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
1.7 InChkey
LYCAIKOWRPUZTN-UHFFFAOYSA-N
1.8 Canonical Smiles
C(CO)O
1.9 Isomers Smiles
C(CO)O
2. Properties
3.1 Melting point
-13℃
3.1 Refractive index
1.43-1.433
3.1 Vapour pressure
0.06 mm Hg at 68 ° F ; 1 mm Hg at 127.4° F (NTP, 1992)
3.1 Precise Quality
62.03680
3.1 PSA
40.46000
3.1 logP
-1.02900
3.1 pKa
3.17±0.17(Predicted)
3. Safety and Handling
4.1 Symbol
GHS07;GHS08;
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
S26
4.1 Packing Group
Z01
4.1 Hazard Declaration
H302; H373
4.1 RIDADR
225kgs
4.1 Caution Statement
P260; P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
KW2975000
4.1 Specification

The CAS register number of 8-Acetoxyquinoline is 40245-26-9. It also can be called as 8-Quinolinecarboxylicacid, methyl ester and the IUPAC name about this chemical is methyl quinoline-8-carboxylate. The molecular formula about this chemical is C11H9NO2 and the molecular weight is 187.19.

Physical properties about 8-Acetoxyquinoline are: (1)ACD/LogP: 2.03; (2)ACD/LogD (pH 5.5): 2.03; (3)ACD/LogD (pH 7.4): 2.03; (4)ACD/BCF (pH 5.5): 20.51; (5)ACD/BCF (pH 7.4): 20.55; (6)ACD/KOC (pH 5.5): 302.27; (7)ACD/KOC (pH 7.4): 302.91; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 39.19Å2; (11)Index of Refraction: 1.609; (12)Molar Refractivity: 53.52 cm3; (13)Molar Volume: 154.4 cm3; (14)Polarizability: 21.22x10-24cm3; (15)Surface Tension: 48.1 dyne/cm; (16)Enthalpy of Vaporization: 56.34 kJ/mol; (17)Boiling Point: 321.6 °C at 760 mmHg; (18)Vapour Pressure: 0.000294 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1cccc2cccnc12)C
(2)InChI: InChI=1/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3
(3)InChIKey: MZPCTRNDYNHZQE-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3
(5)Std. InChIKey: MZPCTRNDYNHZQE-UHFFFAOYSA-N

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 62.06784g/mol
  • Molecular Formula: C10H11BrN2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 62.036779430
  • Monoisotopic Mass: 62.036779430
  • Complexity: 6
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 40.5
  • Heavy Atom Count: 4
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation