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Home> Encyclopedia >   /  Other Organic Chemicals  /  Pharmaceutical Intermediates  /  Organic Intermediate
9-Anthraldehyde structure
9-Anthraldehyde structure

9-Anthraldehyde

Iupac Name:anthracene-9-carbaldehyde
CAS No.: 642-31-9
Molecular Weight:206.244
Modify Date.: 2022-11-29 07:58
Introduction:

Used as intermediates for dyes and medicine

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1. Names and Identifiers
1.1 Name
9-Anthraldehyde
1.2 Synonyms

9-Anthracenaldehyde 9-Anthracenealdehyde 9-ANTHRACENECARBALDEHYDE 9-ANTHRACENECARBOXALDEHYDE 9-Anthracenemethanal 9-Anthraldehyde 9-Anthrylaldehyde 9-Anthrylcarboxaldehyde 9-Formylanthracene AKOS B029849 AKOS BBS-00003154 Antharacene-1-carboxaldehyde NSC 15

1.3 CAS No.
642-31-9
1.4 CID
69504
1.5 EINECS(EC#)
211-383-0
1.6 Molecular Formula
C15H10O (isomer)
1.7 Inchi
InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H
1.8 InChkey
YMNKUHIVVMFOFO-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C=O
1.10 Isomers Smiles
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C=O
2. Properties
2.1 Density
1.217
2.1 Melting point
103-107℃
2.1 Boiling point
405.7 °C at 760 mmHg
2.1 Refractive index
1.745
2.1 Flash Point
269.2 °C
2.1 Precise Quality
206.07300
2.1 PSA
17.07000
2.1 logP
3.80550
2.1 Solubility
Soluble in toluene.
2.2 Appearance
Yellow Crystalline Powder or Needles
2.3 Storage
Air Sensitive. Ambient temperatures.
2.4 Chemical Properties
yellow powder
2.5 Color/Form
Yellow
2.6 Water Solubility
soluble in toluene.
2.7 Stability
Stable. Incompatible with strong bases, strong oxidizing agents.
2.8 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
3.1 Methods of Manufacturing
Raw materials: yellow phosphorus, liquid chlorine.
3.2 Purification Methods
9-Anthraldehyde [642-31-9] M 206.2, m 104-105o. Crystallise the aldehyde from acetic acid or EtOH. [Masnori et al. J Am Chem Soc 108 1126 1986, Beilstein 7 IV 1738.] 9-Anthraldehyde Preparation Products And Raw materials Preparation Products
4. Safety and Handling
4.1 Hazard Codes
Xn
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H302
4.1 RIDADR
25kgs
4.1 Caution Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
4.1 WGK Germany
3
4.1 Safety
Hazard Codes:Xn
Risk Statements:36/37/38-20/21/22
36/37/38:Irritating to eyes, respiratory system and skin
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:24/25-36
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
WGK Germany:3
HS Code:29122900
4.2 Sensitive
Air Sensitive
4.3 Specification

yellow powder
Safety Statements:24/25-36
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
9-Anthraldehyde is used to prepare asymmetrical tridentate Schiff base ligands, 2-(9-anthrylmethyl-ideneamino)-4-methyl-phenol and functionalized ligand like 2-(anthracen-9-ylidene)-4,5-bis(diphenylphosphino)-4-cyclopentene-1,3-dione through Knoevenangel condensation with the diphosphine ligand 4,5-bis(diphenylphosphino)-4-cyclopentene-1,3-dione. It is also used as an intermediate for dyes, pigment, active pharmaceutical ingredients and other organic compounds. Further, it is involved in the Diels Alder reaction with benzenediazonium-2-carboxylate.
9.1 Storage Conditions
Raw materials: yellow phosphorus, liquid chlorine.
9.2 Metabolism
9-anthraldehyde has known human metabolites that include 9-Anthracenecarboxylic acid.
9.3 Mesh Entry Terms
9-anthracene aldehyde
9.4 Manufacturing Info
9-Anthracenecarboxaldehyde: INACTIVE
10. Computational chemical data
  • Molecular Weight: 206.244g/mol
  • Molecular Formula: C15H10O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 206.073164938
  • Monoisotopic Mass: 206.073164938
  • Complexity: 238
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 16
  • 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: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAAAAAADACgmAIwAMAAAACIAihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiQcIiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==
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