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Home> Hot Product Listed 1   > 12D-003S
548-04-9 structure

12D-003S

CAS No.:548-04-9
Molecular Weight:504.44324
Molecular Formula:C17H16N2O2 (isomer)
Names and Identifiers
Synonyms

(e)-[(4-{[(2-chlorophenyl)methyl]sulfanyl}-3-nitrophenyl)methylidene][(2,6-dichlorophenyl)methoxy]amine AKOS005079577 MOLPORT-002-856-083

Inchi
InChI=1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3
Canonical Smiles
CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C=C(C7=C6C5=C3C8=C7C(=CC(=C8C2=O)O)O)O)O)O
Properties
Melting Point
299-301°C
Refractive Index
2.13
HS Code
29145090
Safety and Handling
Risk Statements
R22
Safety Statements
S22;S36
Transport
2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 548-04-9 EC: 12D-003S ·ECHA C&L Inventory for CAS: CAS: 548-04-9 EC: 12D-003S
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin sensitization, Category 1

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

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.

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:504.44324g/mol
  • Molecular Formula:C17H16N2O2
  • Exact Mass:504.084517
  • Monoisotopic Mass:504.084517
  • Complexity:981
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:156
  • Heavy Atom Count:38
  • 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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