1,2,3,6-Tetrahydro-4-[2-(1-methylethoxy)phenyl]pyridine structure

3D Mol Similar

1,2,3,6-Tetrahydro-4-[2-(1-methylethoxy)phenyl]pyridine

Iupac Name：2,3-dihydro-1H-indole-2-carboxylic acid

CAS No.：78348-24-0

Molecular Weight：163.17326

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1. Names and Identifiers

1.1 Name: 1,2,3,6-Tetrahydro-4-[2-(1-methylethoxy)phenyl]pyridine
1.2 Synonyms: Pyridine, 1,2,3,6-tetrahydro-4-[2-(1-methylethoxy)phenyl]-

1.3 CAS No.: 78348-24-0

1.4 CID: 86074

1.5 Molecular Formula: C₂₁H₃₁N₃O₃ (isomer)

1.6 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)

1.7 InChkey: QNRXNRGSOJZINA-UHFFFAOYSA-N

1.8 Canonical Smiles: C1C(NC2=CC=CC=C21)C(=O)O

1.9 Isomers Smiles: C1C(NC2=CC=CC=C21)C(=O)O

2. Properties

3.1 Melting point: 168℃

3.1 Refractive index: 1.598

3.1 Precise Quality: 163.06300

3.1 PSA: 49.33000

3.1 logP: 1.24580

3. Safety and Handling

4.1 Symbol: GHS07, GHS08

4.1 Signal Word: Warning

4.1 Risk Statements: R43

4.1 Safety Statements: 22-36/37

4.1 Hazard Declaration: H317-H361

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P280

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Reproductive toxicity, 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
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.
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.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：163.17326g/mol
Molecular Formula：C_₂₁H_₃₁N_₃O_₃
Compound Is Canonicalized：True
XLogP3-AA：1.6
Exact Mass：163.063328530
Monoisotopic Mass：163.063328530
Complexity：193
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：49.3
Heavy Atom Count：12
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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