9-Anthracenecarboxaldehyde

HCID 69504CAS 642-31-9
Substructure searchFind similar structures

Basic information

Standard SMILES
O=Cc1c2ccccc2cc2ccccc12
InChIKey
YMNKUHIVVMFOFO-UHFFFAOYSA-N
Molecular formula
C15H10O
Average molar mass
206.24 g/mol
Monoisotopic mass
206.07316494

Names & identifiers

Preferred name
9-Anthracenecarboxaldehyde
IUPAC
anthracene-9-carbaldehyde
English name
9-Anthraldehyde
Molecular formula
C15H10O
Molecular weight
206.24

Names & synonyms

9-Anthraldehyde642-31-99-Anthracenecarboxaldehyde9-Formylanthracene9-Anthrylaldehyde9-anthracene aldehydeNSC-15DTXSID9060940353S277YHYRefChem:549188DTXCID3044253211-383-0
Show more names
anthraldehydeAKOS B0298499-AnthaldehydeAKOS BBS-00003154
Anthracene-9-carbaldehyde9-Anthracenecarbaldehyde9-AnthrylcarboxaldehydeAnthracene-9-carboxaldehyde9-anthracenaldehydeMFCD00001254Anthracene-9-aldehyde9-Anthracenealdehyde

Database identifiers

CAS
642-31-9
PubChem CID
69504
DTXSID
DTXSID9060940
ChEMBL
CHEMBL4447118
UNII
353S277YHY
EC Number
211-383-0
Nikkaji
J45.218A

Properties

Computed structural properties

XLogP
4
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
16

Experimental & physicochemical properties

Physical DescriptionGold colored powder; [Alfa Aesar MSDS]
Kovats Retention Index · 2 items

2094；368.3

357.3；356.6

Physicochemical properties

Melting point
103 · 103-105 °C (lit.)
Boiling point
305.09 °C · 305.09°C (rough estimate)
Density
1.0701 · 1.0701 (rough estimate)
refractive index
1.6324 · 1.6324 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
Soluble in toluene.

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (28.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (71.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (28.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (57.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

Chemical: 9-Anthracenecarboxaldehyde

Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18857

9-Anthracenecarboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.
Hazard Classes and CategoriesAcute Tox. 4 (28.6%)；Acute Tox. 4 (28.6%)；Skin Irrit. 2 (71.4%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (28.6%)

Regulatory information

Regulatory Information · 3 items

Chemical: 9-Anthracenecarboxaldehyde

Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18857

9-Anthracenecarboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
hs_code
29122900
risk_code
36/37/38-20/21/22
Signal word
Warning

Chemistry & industry

Pharmacology

Metabolism/Metabolites9-anthraldehyde has known human metabolites that include 9-Anthracenecarboxylic acid.

Uses & manufacturing

UsesSubstrate for microsomal aldehyde oxygenase activity. [ChemIDplus]
General Manufacturing Information9-Anthracenecarboxaldehyde: INACTIVE
Applications · 2 items

Uses9-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.

General DescriptionThe Diels-Alder reaction of 9-anthracenecarboxaldehyde with benzenediazonium-2-carboxylate was studied.

Upstream & downstream products

Upstream raw materials

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
哈尔滨捷凯新材料有限公司15104587591; 18245017205 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

23 records
New reaction record

Linked notes

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