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IMTKAHAECHVZFD-UHFFFAOYSA-N structure
IMTKAHAECHVZFD-UHFFFAOYSA-N structure

IMTKAHAECHVZFD-UHFFFAOYSA-N

Iupac Name:5-chloro-1,3-dihydroindol-2-one
CAS No.: 17630-75-0
Molecular Weight:167.59234
Modify Date.: 2022-03-12 12:50
1. Names and Identifiers
1.1 Name
IMTKAHAECHVZFD-UHFFFAOYSA-N
1.2 Synonyms

3-methoxy-4-hydroxybenzoic acid tert-butyl ester 4-hydroxy-3-methoxy-benzoic acid tert-butyl ester benzoic acid, 4-hydroxy-3-methoxy-, 1,1-dimethylethyl ester

1.3 CAS No.
17630-75-0
1.4 CID
152801
1.5 Molecular Formula
C10H16N2O (isomer)
1.6 Inchi
InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
1.7 InChkey
WWJLCYHYLZZXBE-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C2=C(C=CC(=C2)Cl)NC1=O
1.9 Isomers Smiles
C1C2=C(C=CC(=C2)Cl)NC1=O
2. Properties
3.1 Melting point
194-197℃
3.1 Refractive index
1.663
3.1 Vapour pressure
0.00881mmHg at 25°C
3.1 Precise Quality
167.01400
3.1 PSA
29.10000
3.1 logP
1.97260
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R36/37/38;R43;R62
4.1 Safety Statements
S24;S36/37/39;S45
4.1 Hazard Declaration
H302-H317-H361f-H412
4.1 RIDADR
25kgs
4.1 Caution Statement
P273-P280
4.1 WGK Germany
2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H361 Suspected of damaging fertility or the unborn child

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 167.59234g/mol
  • Molecular Formula: C10H16N2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 167.0137915
  • Monoisotopic Mass: 167.0137915
  • Complexity: 183
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 29.1
  • Heavy Atom Count: 11
  • 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: AAADcYByIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIQAAAADAqBmCAwwILAAACIAiVSUACCAAAhBwAIiAEAZogIIDLBl5GEIAhglADIyAcciICOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==
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