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Home> Hot Product Listed S   > SCHEMBL8569668
102518-79-6 structure

SCHEMBL8569668

CAS No.:102518-79-6
Molecular Weight:242.31600
Molecular Formula:C18H16CLN3 (isomer)
Names and Identifiers
Synonyms

1h-indole-2,3-dione, 6-chloro-4-methyl-

Inchi
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m0/s1
InChkey
ZRJBHWIHUMBLCN-ZUZCIYMTSA-N
Canonical Smiles
CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3
Isomers Smiles
C/C=C/1\C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3
Properties
Melting Point
211-216oC
Refractive Index
1.626
Alpha
D -147° (c = 0.36 in CH3OH) (Ayer); D24.5 -150.4° (c = 0.498 in MeOH) (Liu)
HS Code
2933990090
Safety and Handling
Risk Statements
R26/27/28; R36/37/38
Safety Statements
S26; S36/37/39; S45
Transport
UN 1544 6.1/PG 2
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 102518-79-6 EC: SCHEMBL8569668 ·ECHA C&L Inventory for CAS: CAS: 102518-79-6 EC: SCHEMBL8569668
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 1

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+H311 Toxic if swallowed or in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P262 Do not get in eyes, on skin, or on clothing.

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

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

Response

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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.

P320 Specific treatment is urgent (see ... on this label).

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

Computational chemical data
  • Molecular Weight:242.31600g/mol
  • Molecular Formula:C18H16CLN3
  • Compound Is Canonicalized:True
  • Exact Mass:242.142
  • Monoisotopic Mass:242.142
  • Complexity:551
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:55.1A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAAgQIAAAAAQAACAAAAAHgAQAAAADYiBgAACAALAAACI AiVSUACAAAAgAAAICAAAAEgIAAIAgQAEAAAAlACIgYMQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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