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      Home> Encyclopedia >   /  Organic Intermediates  /  Organic Intermediates  /  Polymer  /  Custom Manufacturing  /  Other Chemicals
      80-05-7 structure

      5H-Benzo[c]furo[4,3,2-mn]acridin-5-one,6a,7-dihydro-7,7-dimethyl- (8CI,9CI)

      Iupac Name:4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
      CAS No.:80-05-7
      Molecular Weight:228.291
      Molecular Formula:C12H9AS (isomer)
      1. Names and Identifiers
      1.1 Synonyms

      7,7-dimethyl-6a,7-dihydro-5h-benzo(c)furo(4,3,2-mn)acridin-5-one 7,7-dimethyl-6a,7-dihydro-5h-benzo[c]furo[4,3,2-mn]acridin-5-one 7,7-dimethyl-6a,7-dihydro-benzo[c]furo[4,3,2-mn]acridin-5-on 8,8-dimethyl-10-oxa-19-azapentacyclo[10.7.1.0(2),?.0?,(2)?.0(1)(3),(1)?]icosa-1(19),2(7),3,5,12(20),13(18),14,16-octaen-11-one AC1L5T53 AC1Q6O6R AIDS030556 CTK4F0156 NCIOPEN2_009205 nsc 81520 nsc81520 nsc-81520 PL050966

      1.2 Inchi
      InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
      1.3 InChkey
      IISBACLAFKSPIT-UHFFFAOYSA-N
      1.4 Canonical Smiles
      CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
      2. 3D Conformer
      3. Properties
      3.1 Density
      1.53
      3.2 Melting Point
      152-158℃
      3.3 Boiling Point
      716.5°Cat760mmHg
      3.4 Flash Point
      208.1°C
      3.5 HS Code
      29072300
      4. Safety and Handling
      4.1 Risk Statements
      R37;R41;R43;R62
      4.2 Safety Statements
      S26;S36/37/39;S46
      4.3 Transport
      UN 3077 9 / PGIII
      5. MSDS

      2.Hazard identification

      2.1 Classification of the substance or mixture

      Serious eye damage, Category 1

      Skin sensitization, Category 1

      Specific target organ toxicity \u2013 single exposure, Category 3

      Reproductive toxicity, Category 1B

      2.2 GHS label elements, including precautionary statements

      Pictogram(s)
      Signal word

      Danger

      Hazard statement(s)

      H318 Causes serious eye damage

      H317 May cause an allergic skin reaction

      H335 May cause respiratory irritation

      H360F

      Precautionary statement(s)
      Prevention

      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.

      P271 Use only outdoors or in a well-ventilated area.

      P201 Obtain special instructions before use.

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

      Response

      P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

      P310 Immediately call a POISON CENTER/doctor/\u2026

      P302+P352 IF ON SKIN: Wash with plenty of water/...

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

      P321 Specific treatment (see ... on this label).

      P362+P364 Take off contaminated clothing and wash it before reuse.

      P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

      P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

      Storage

      P403+P233 Store in a well-ventilated place. Keep container tightly closed.

      P405 Store locked up.

      Disposal

      P501 Dispose of contents/container to ...

      2.3 Other hazards which do not result in classification

      none

      6. Computational chemical data
      • Molecular Weight:228.291g/mol
      • Molecular Formula:C12H9AS
      • Compound Is Canonicalized:True
      • XLogP3-AA:3.3
      • Exact Mass:228.115
      • Monoisotopic Mass:228.115
      • Complexity:209
      • Rotatable Bond Count:2
      • Hydrogen Bond Donor Count:2
      • Hydrogen Bond Acceptor Count:2
      • Topological Polar Surface Area:40.5A^2
      • Heavy Atom Count:17
      • 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
      • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADgSAmAAyBoAAAgCA AiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPoAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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