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1-Iodonaphthalene-2-carboxaldehyde structure
1-Iodonaphthalene-2-carboxaldehyde structure

1-Iodonaphthalene-2-carboxaldehyde

Iupac Name:(19S)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CAS No.:19685-09-7
Molecular Weight:364.35100
1. Names and Identifiers
1.1 Name
1-Iodonaphthalene-2-carboxaldehyde
1.2 Synonyms

1-Iodonaphthalene-2-carboxaldehyde

1.3 CAS No.
19685-09-7
1.4 CID
97226
1.5 Molecular Formula
C6H13N3O (isomer)
1.6 Inchi
InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1
1.7 InChkey
HAWSQZCWOQZXHI-FQEVSTJZSA-N
1.8 Canonical Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O
1.9 Isomers Smiles
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O
2. Properties
3.1 Density
1.358
3.1 Melting point
230-237 °C
3.1 Boiling point
428.6°C at 760 mmHg
3.1 Refractive index
1.776
3.1 Vapour pressure
1.67E-28mmHg at 25°C
3.1 Precise Quality
364.10600
3.1 PSA
101.65000
3.1 logP
1.78520
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 1B

Carcinogenicity, Category 1B

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H340 May cause genetic defects

H350 May cause cancer

H361 Suspected of damaging fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

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:364.35100g/mol
  • Molecular Formula:C6H13N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.6
  • Exact Mass:364.10592162
  • Monoisotopic Mass:364.10592162
  • Complexity:774
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:100
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:1
  • 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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