Benzoic acid, 4-hydroxy-3,5-diiodo-, butyl ester
Basic information
- CAS
51-38-7- Standard SMILES
CCCCOC(=O)c1cc(I)c(O)c(I)c1- InChIKey
AKPGOBAFPMFHET-UHFFFAOYSA-N- Molecular formula
- C11H12I2O3
- Average molar mass
- 446.02 g/mol
- Monoisotopic mass
- 445.88759
Overview
structure
Names & identifiers
- Preferred name
- Benzoic acid, 4-hydroxy-3,5-diiodo-, butyl ester
- IUPAC
- butyl 4-hydroxy-3,5-diiodobenzoate
- English name
- butyl 4-hydroxy-3,5-diiodobenzoate
- Molecular formula
- C11H12I2O3
- Molecular weight
- 446.02
Names & synonyms
Butyl 4-hydroxy-3,5-diiodobenzoateDiobutil51-38-7Butyl 3,5-diiodo-4-hydroxybenzoaten-Butyl 4-hydroxy-3,5-diiodobenzoateBenzoic acid, 4-hydroxy-3,5-diiodo-, butyl esterMVG10P6621NSC-60235DTXSID80198999N-butyl-4-hydroxy-3,5-diiodobenzoateRefChem:588715DTXCID90121490
Show more names
4-Hydroxy-3,5-diiodobenzoic acid butyl ester
200-094-5DiobeneCHEMBL4174801EINECS 200-094-5NSC 60235UNII-MVG10P6621SCHEMBL6731831AKPGOBAFPMFHET-UHFFFAOYSA-N
Database identifiers
- CAS
51-38-7- PubChem CID
- 65511
- DTXSID
DTXSID80198999- ChEMBL
CHEMBL4174801- UNII
- MVG10P6621
- EC Number
- 200-094-5
- Nikkaji
- J248.696B
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- FDA UNII
- 10 P6621 · MVG10P6621
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H413
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
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]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 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
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H413
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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