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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Herbal Extract  /  Pharmaceutical  /  Organic Intermediate  /  other plant Extract(polysaccharide,pol...
MOLPORT-004-276-579 structure
MOLPORT-004-276-579 structure

MOLPORT-004-276-579

Iupac Name:5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CAS No.:446-72-0
Molecular Weight:270.24
1. Names and Identifiers
1.1 Name
MOLPORT-004-276-579
1.2 Synonyms

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone 1-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one AC1N0NM7 MCULE-6548246512 Z29515357 ZINC9509897

1.3 CAS No.
446-72-0
1.4 CID
5280961
1.5 Molecular Formula
C17H23ClN2O3 (isomer)
1.6 Inchi
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
1.7 InChkey
TZBJGXHYKVUXJN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
1.9 Isomers Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
2. Properties
3.1 Melting point
297-298℃
3.1 Refractive index
1.732
3.1 Vapour pressure
6E-13mmHg at 25°C
3.1 Precise Quality
270.05300
3.1 PSA
90.90000
3.1 logP
2.57680
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R36/38
4.1 Safety Statements
S24/25
4.1 Hazard Class
IRRITANT
4.1 Hazard Declaration
H302
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
NR2392000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H410 Very toxic 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.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

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/...

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

P332+P313 If skin irritation 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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P391 Collect spillage.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:270.24g/mol
  • Molecular Formula:C17H23ClN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:270.05282342
  • Monoisotopic Mass:270.05282342
  • Complexity:411
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87
  • 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:1
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