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

METHYLQUINOLINE-8-CARBOXYLATE

Iupac Name:(E)-but-2-enedioic acid
CAS No.: 110-17-8
Molecular Weight:116.072
Modify Date.: 2022-04-20 03:20
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.
110-17-8
1.4 CID
444972
1.5 Molecular Formula
C10H11BrN2O (isomer)
1.6 Inchi
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
1.7 InChkey
VZCYOOQTPOCHFL-OWOJBTEDSA-N
1.8 Canonical Smiles
C(=CC(=O)O)C(=O)O
1.9 Isomers Smiles
C(=C/C(=O)O)\C(=O)O
2. Properties
3.1 Melting point
295-300℃
3.1 Refractive index
1.5260 (estimate)
3.1 Vapour pressure
1.54X10-4 mm Hg at 25 deg C
3.1 Precise Quality
116.01100
3.1 PSA
74.60000
3.1 logP
-0.28820
3.1 pKa
3.17±0.17(Predicted)
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R36
4.1 Safety Statements
S26
4.1 Packing Group
Z01
4.1 Hazard Declaration
H319
4.1 RIDADR
UN 9126
4.1 Caution Statement
P280; P305 + P351 + P338; P337 + P313
4.1 WGK Germany
1
4.1 RTECS
LS9625000
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

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 116.072g/mol
  • Molecular Formula: C10H11BrN2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 116.01095860
  • Monoisotopic Mass: 116.01095860
  • Complexity: 119
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 74.6
  • Heavy Atom Count: 8
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation