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EX-41-079 structure
EX-41-079 structure

EX-41-079

Iupac Name:acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CAS No.: 12542-36-8
Molecular Weight:578.61
Modify Date.: 2022-02-11 17:03
1. Names and Identifiers
1.1 Name
EX-41-079
1.2 Synonyms

2-(2,3-dichlorophenoxy)-n'-(2,4,5-trimethoxybenzylidene)acetohydrazide AK220140 AKOS024435672

1.3 CAS No.
12542-36-8
1.4 CID
227456
1.5 Molecular Formula
C21H24F6N2O9 (isomer)
1.6 Inchi
InChI=1S/C30H30O8.C2H4O2/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-2(3)4/h7-12,33-38H,1-6H3;1H3,(H,3,4)
1.7 InChkey
NIOHNDKHQHVLKA-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O.CC(=O)O
1.9 Isomers Smiles
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O.CC(=O)O
2. Properties
3.1 Melting point
164-168°C
3.1 PSA
192.82000
3.1 logP
6.47310
3. Safety and Handling
4.1 Risk Statements
22-40
4.1 Safety Statements
22-36
4.1 WGK Germany
3
4.1 RTECS
MD7360000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

5. Computational chemical data
  • Molecular Weight: 578.61g/mol
  • Molecular Formula: C21H24F6N2O9
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 578.21519728
  • Monoisotopic Mass: 578.21519728
  • Complexity: 811
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 193
  • Heavy Atom Count: 42
  • 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
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