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ZINC58393868 structure
ZINC58393868 structure

ZINC58393868

Iupac Name:2-acetyloxybenzoic acid
CAS No.: 50-78-2
Molecular Weight:180.15742
Modify Date.: 2022-03-24 19:23
1. Names and Identifiers
1.1 Name
ZINC58393868
1.2 Synonyms

MCULE-3840216079 MOLPORT-009-530-014 n-(3-methoxypropyl)quinoline-5-carboxamide T6885612 Z246884714

1.3 CAS No.
50-78-2
1.4 CID
2244
1.5 Molecular Formula
C15H13ClN2O2 (isomer)
1.6 Inchi
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
1.7 InChkey
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)OC1=CC=CC=C1C(=O)O
1.9 Isomers Smiles
CC(=O)OC1=CC=CC=C1C(=O)O
2. Properties
3.1 Melting point
136-140℃
3.1 Refractive index
1.4500 (estimate)
3.1 Vapour pressure
0 mm Hg (approx) (NIOSH, 2016)
3.1 Precise Quality
180.04200
3.1 PSA
63.60000
3.1 logP
1.31010
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S36/37/39
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302-H315-H319-H335
4.1 RIDADR
UN 1851
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
VO0700000
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: 180.15742g/mol
  • Molecular Formula: C15H13ClN2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 180.04225873
  • Monoisotopic Mass: 180.04225873
  • Complexity: 212
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 63.6
  • Heavy Atom Count: 13
  • 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
6. Question & Answer