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Home> Hot Product Listed 1   > 1(3H)-Isobenzofuranone,3-(3,4-dimethoxy-1-naphthalenyl)-3-methyl-
136-47-0 structure

1(3H)-Isobenzofuranone,3-(3,4-dimethoxy-1-naphthalenyl)-3-methyl-

Iupac Name:2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride
CAS No.:136-47-0
Molecular Weight:300.82
Molecular Formula:C19H14N2O2 (isomer)
Names and Identifiers
Synonyms

3-(3,4-dimethoxynaphthalen-1-yl)-3-methyl-2-benzofuran-1-one AC1L6UCD DTXSID40305824 NSC 171727 nsc171727 nsc-171727 Phthalide,3-(3,4-dimethoxy-1-naphthyl)-3-methyl- (8CI)

Inchi
InChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H
InChkey
PPWHTZKZQNXVAE-UHFFFAOYSA-N
Canonical Smiles
CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl
Properties
Density
1.441
Melting Point
149°C
Vapour
2.87E-06mmHg at 25°C
Refractive Index
1.5200 (estimate)
Flash Point
229.5°C
Safety and Handling
Risk Statements
25-36-43-42/43
Safety Statements
26-36/37-45-36/37/39-22-53
HazardClass
6.1
PackingGroup
III
Transport
2811
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin sensitization, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

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.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

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.

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

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:300.82g/mol
  • Molecular Formula:C19H14N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:300.16
  • Monoisotopic Mass:300.16
  • Complexity:249
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:41.6A^2
  • Heavy Atom Count:20
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjhmAYyyIPABACI AiTSSACCAAAlAgAIiIEIbMgKJjLAtZmHMQhk0AHY6YeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAA AA==
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