CAS 40731-98-4 4-Hydroxy-1-indanone (HCID 590547)

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Basic information

CAS: 40731-98-4
Standard SMILES: O=C1CCc2c(O)cccc21
InChIKey: CKSCMRNFDBWFND-UHFFFAOYSA-N
Molecular formula: C9H8O2
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.05242949

Names & identifiers

Preferred name: 4-Hydroxy-1-indanone
IUPAC: 4-hydroxy-2,3-dihydroinden-1-one
English name: 4-Hydroxyindan-1-one
Molecular formula: C9H8O2
Molecular weight: 148.16

Names & synonyms

4-Hydroxy-1-indanone40731-98-4DTXSID60343561RefChem:523696DTXCID60294640624-176-94-Hydroxyindanone4-hydroxyindan-1-one4-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-ONE4-hydroxy-2,3-dihydroinden-1-one2,3-dihydro-4-hydroxyinden-1-one4-hydroxy-indan-1-one

Show more names

Hydroxyindanone4-HYDROXYINDANONE 98+%4-Hydroxy-1-indanone>4-Hydroxy-1-indanone,97%

MFCD001433301H-Inden-1-one, 2,3-dihydro-4-hydroxy-4-Hydroxy-indanone2,3-Dihydro-4-hydroxy-1H-inden-1-oneSCHEMBL389461SCHEMBL5541367SCHEMBL6199163SCHEMBL29392687

Database identifiers

CAS: 40731-98-4
PubChem CID: 590547
DTXSID: DTXSID60343561
EC Number: 624-176-9
Nikkaji: J20.944I

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 242 · 242-244 °C (lit.)
Boiling point: 307.6 · 307.6±31.0 °C(Predicted)
Density: 1.305 · 1.305±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in ethanol. (25mg/ml)
form: powder to crystal
pka: 9.22 · 9.22±0.20(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C9H8O2/c10-8-3-1-2-6-7(8)4-5-9(6)11/h1-3,10H,4-5H2
InChIKey: CKSCMRNFDBWFND-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C(O)=CC=C2)CC1
CAS DataBase Reference: 40731 · 40731-98-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 43 reports by companies from 6 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29145090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335

Chemistry & industry

Applications

Uses4-Hydroxy-1-indanone is a hydroxylated indanone used for synthesis. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.