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Home> Hot Product Listed Z   > ZINC17046847
79815-20-6 structure

ZINC17046847

Iupac Name:(2S)-2,3-dihydro-1H-indole-2-carboxylic acid
CAS No.:79815-20-6
Molecular Weight:163.17300
Molecular Formula:C13H10CL2O3 (isomer)
Names and Identifiers
Synonyms

(1r,2s,6r,7s)-bicyclo[2.2.1]hept-5-ene-2,3-endo-dicarboxylic anhydride (3ar,4r,7s,7as)-rel-hexahydro-1h-4,7-methanoisoindole-1,3(2h)-dione 4-aza-tricyclo[5.2.1.0*2,6*]decane-3,5-dione AJ-69920 ak137064 AKOS022171626 AX8258632 DTXSID00574852 endo-4-aza-tricyclo[5.2.1.0*2,6*]decane-3,5-dione endo-bicyclo<2.2.1>heptane-2,3-dicarboximide fch3937942 mfcd13193124 MOLPORT-017-262-818 SCHEMBL12967711 ST24034434 T6604

Inchi
InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1
InChkey
QNRXNRGSOJZINA-QMMMGPOBSA-N
Canonical Smiles
C1C(NC2=CC=CC=C21)C(=O)O
Properties
Melting Point
177ºC (dec.)
Refractive Index
1.598
Alpha
-112.5 o (C=1, 1N HCL)
HS Code
2933990090
Safety and Handling
Risk Statements
R43; R48/22; R62
Safety Statements
S22-S25-S26-S36/37
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 79815-20-6 EC: ZINC17046847 ·ECHA C&L Inventory for CAS: CAS: 79815-20-6 EC: ZINC17046847
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H361 Suspected of damaging fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:163.17300g/mol
  • Molecular Formula:C13H10CL2O3
  • Compound Is Canonicalized:True
  • Exact Mass:163.063
  • Monoisotopic Mass:163.063
  • Complexity:193
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.3A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:1
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQCAAADCjBmAQwyILAAgCI AiTSSACCAAAhAgAIiIGIZIgKIDLAkbGEYAhkkADYyAeY2aGeAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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