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PB394244114 structure
PB394244114 structure

PB394244114

Iupac Name:6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CAS No.:1078-19-9
Molecular Weight:176.21178
1. Names and Identifiers
1.1 Name
PB394244114
1.2 Synonyms

4-(2,5-dioxopyrrolidin-1-yl)-n-(1-phenylcyclobutyl)benzamide AKOS008075435 MCULE-3183210441 MOLPORT-010-456-571 Z169694402 ZINC58435523

1.3 CAS No.
1078-19-9
1.4 CID
14112
1.5 Molecular Formula
C16H20FN3O2 (isomer)
1.6 Inchi
InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
1.7 InChkey
MNALUTYMBUBKNX-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC2=C(C=C1)C(=O)CCC2
1.9 Isomers Smiles
COC1=CC2=C(C=C1)C(=O)CCC2
2. Properties
3.1 Melting point
77-79℃
3.1 Refractive index
1.548
3.1 Vapour pressure
0.000528mmHg at 25°C
3.1 Precise Quality
176.08400
3.1 PSA
26.30000
3.1 logP
2.21420
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H302
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1B

Eye irritation, Category 2B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 3

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

H320 Causes eye irritation

H402 Harmful to aquatic life

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.

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.

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:176.21178g/mol
  • Molecular Formula:C16H20FN3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:176.083729621
  • Monoisotopic Mass:176.083729621
  • Complexity:200
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:13
  • 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
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