Basic information
- CAS
1146-99-2- Standard SMILES
O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1- InChIKey
NJDUWAXIURWWLN-UHFFFAOYSA-N- Molecular formula
- C15H9ClO2
- Average molar mass
- 256.68 g/mol
- Monoisotopic mass
- 256.0291072
Overview
Clorindione is a member of indanones and a cyclic ketone.
Names & identifiers
- Preferred name
- Clorindione
- IUPAC
- 2-(4-chlorophenyl)indene-1,3-dione
- English name
- 2-(4-Chlorophenyl)indane-1,3-dione
- Molecular formula
- C15H9ClO2
- Molecular weight
- 256.68
Names & synonyms
Clorindione1146-99-2Chlophenadione2-(4-Chlorophenyl)-1H-indene-1,3(2H)-dioneClorindionaClorindionumDTXSID00462282-(4-Chlorophenyl)indan-1,3-dioneG-25766NSC-758878541C7WS64R2-(p-chlorophenyl)-1,3-indandion
Show more names
g25766MG 2552indalitoncumachlorClophenadionechlor-athrombonM9 Minimal Salt
DTXCID8026228chlorphenindonechlorphenylindandioneRefChem:127100B01AA09214-553-2Chlorindione2-(4-chlorophenyl)indene-1,3-dione
Database identifiers
- CAS
1146-99-2- PubChem CID
- 70846
- DTXSID
DTXSID0046228- ChEMBL
CHEMBL278519- ChEBI
CHEBI:135057- UNII
- 541C7WS64R
- EC Number
- 214-553-2
- Nikkaji
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 334
Experimental & physicochemical properties
LogP3.61
Collision Cross Section149.93 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 142 · 142-144
- Boiling point
- 363.31 °C · 363.31°C (rough estimate)
- Density
- 1.2053 · 1.2053 (rough estimate)
- refractive index
- 1.533 · 1.5330 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- 3 mg/mL · DMSO : ≥ 3 mg/mL (11.69 mM)
- form
- Solid
- pka
- 3.59 · pKa 3.59(H2O t=25.0±0.1 I=0.1) (Uncertain)
- color
- White to off-white
- InChI
- InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
- InChIKey
- NJDUWAXIURWWLN-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- ridadr
- 2811
- hs_code
- 2914199090
- Toxicity
- LD50 orally in mice: 1220 mg/kg (Fontaine)
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H301-H315-H319-H335
- Precautionary statements
- P280-P301+P310-P362+P364
Chemistry & industry
Pharmacology
ATC Code
B - Blood and blood forming organs
QB - Blood and blood forming organs
Applications
Usesantcoagulant, Vitamine K antagonist
Upstream & downstream products
Upstream raw materials
Suppliers
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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