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Home> Hot Product Listed 1   > 1,10-Phenanthroline-5-carboxylic acid
106685-40-9 structure

1,10-Phenanthroline-5-carboxylic acid

Iupac Name:6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
CAS No.:106685-40-9
Molecular Weight:412.52012
Molecular Formula:C10H10O2S (isomer)
Names and Identifiers
Synonyms

1,10-phenanthroline-5-carboxylicacid 1,10-PHENANTHROLINE-5-CARBOXYLICACID630067-06-0 AC1MQ5QA AJ-57027 AK-35923 AKOS000275014 AN-27812 ANW-66607 AX8052232 CP-918 CS-W004571 CTK5B7016 DB-027076 DTXSID90392542 FT-0649845 I14-11099 KB-144838 MOLPORT-000-294-777 pyridino[3,2-h]quinoline-5-carboxylic acid SBB044940 SCHEMBL679992 STL490573 TX-015805 ZINC6896478

Inchi
InChI=1/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
Properties
Density
2.001
Melting Point
319-322 °C
Boiling Point
319°C at 760 mmHg
Vapour
1.49E-15mmHg at 25°C
Refractive Index
1.654
Flash Point
172.027 °C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P272 Contaminated work clothing should not be allowed out of the workplace.

P201 Obtain special instructions before use.

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

Response

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.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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.

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

Computational chemical data
  • Molecular Weight:412.52012g/mol
  • Molecular Formula:C10H10O2S
  • Exact Mass:412.203845
  • Monoisotopic Mass:412.203845
  • Complexity:645
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:31
  • 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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