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Name |
Baldrinal |
EINECS | N/A |
CAS No. | 18234-46-3 | Density | 1.29g/cm3 |
PSA | 56.51000 | LogP | 2.26000 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H10O4 | Boiling Point | 451.4°Cat760mmHg |
Molecular Weight | 218.209 | Flash Point | 206.2°C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Cyclopenta[c]pyran-7-carboxaldehyde,4-(hydroxymethyl)-, acetate (8CI);Baldrinal; |
The Baldrinal with the cas number 18234-46-3 is also called 4-(Hydroxymethyl)cyclopenta(c)pyran-7-carboxaldehyde acetate. The systematic name is Cyclopenta(c)pyran-7-carboxaldehyde, 4-(hydroxymethyl)-, acetate and the IUPAC name is (7-formylcyclopenta[c]pyran-4-yl)methyl acetate. The molecular formula of the chemical is C12H10O4. Its classification code is Mutation data.
Properties Computed from Structure: (1)XLogP3-AA: 1.1; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 4; (4)Rotatable Bond Count: 4; (5)Exact Mass: 218.057909; (6)MonoIsotopic Mass: 218.057909; (7)Topological Polar Surface Area: 56.5; (8)Heavy Atom Count: 16; (9)Formal Charge: 0; (10)Complexity: 276; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c2c(c(co1)COC(=O)C)ccc2C=O
(2)InChI: InChI=1/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 465mg/kg (465mg/kg) | BEHAVIORAL: ANTIPSYCHOTIC | Archiv der Pharmazie Vol. 315, Pg. 691, 1982. |