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

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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

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5. Computational chemical data

Molecular Weight：364.35100g/mol
Molecular Formula：C_₆H_₁₃N_₃O
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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