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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