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STL134916 structure
STL134916 structure

STL134916

Iupac Name:benzene-1,4-diol; cyclohexa-2,5-diene-1,4-dione
CAS No.:106-34-3
Molecular Weight:218.2054
1. Names and Identifiers
1.1 Name
STL134916
1.2 Synonyms

AKOS005745132 BBL008816 BG01652422 c18h12clf2no3 H6803 HTS005220 MCULE-4255217876 methyl 4-[(4-chlorobenzyl)oxy]-6,7-difluoroquinoline-2-carboxylate methyl 4-[(4-chlorophenyl)methoxy]-6,7-difluoroquinoline-2-carboxylate mfcd20529087 MOLPORT-019-910-795 ZINC67341921

1.3 CAS No.
106-34-3
1.4 CID
7801
1.5 Molecular Formula
C13H12ClNO2S (isomer)
1.6 Inchi
InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H
1.7 InChkey
BDJXVNRFAQSMAA-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=O)C=CC1=O.C1=CC(=CC=C1O)O
1.9 Isomers Smiles
C1=CC(=O)C=CC1=O.C1=CC(=CC=C1O)O
2. Properties
3.1 Melting point
168-172℃
3.1 Refractive index
1.4270 (estimate)
3.1 Vapour pressure
0.00157mmHg at 25°C
3.1 Precise Quality
218.05800
3.1 PSA
74.60000
3.1 logP
1.34840
3. Safety and Handling
4.1 Symbol
GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
R22;R36/37/38;R50
4.1 Safety Statements
S26;S29;S37/39;S61
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301-H315-H319-H335
4.1 RIDADR
UN 2811
4.1 Caution Statement
P261-P301 + P310-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
VA4550000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:218.2054g/mol
  • Molecular Formula:C13H12ClNO2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:218.05790880
  • Monoisotopic Mass:218.05790880
  • Complexity:204
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6
  • Heavy Atom Count:16
  • 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:2
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