Basic information
- CAS
10004-44-1- Standard SMILES
Cc1cc(=O)[nH]o1- InChIKey
KGVPNLBXJKTABS-UHFFFAOYSA-N- Molecular formula
- C4H5NO2
- Average molar mass
- 99.089 g/mol
- Monoisotopic mass
- 99.0320284
Names & identifiers
- Preferred name
- Hymexazol
- IUPAC
- 5-Methyl-1,2-oxazol-3(2H)-one
- English name
- Hymexazol
- Molecular formula
- C4H5NO2
- Molecular weight
- 99.09
Names & synonyms
HYMEXAZOLE5-METHYLISOXAZOL-3-OL5-Methylisoxazol-3(2H)-one3-HYDROXY-5-METHYLISOXAZOLETACHIGALOZEHYDROXYISOXAZOLE5-Hydroxy-3-methylisoxazolebucidf-319T 319
Database identifiers
- CAS
10004-44-1- PubChem CID
- 24781
- DTXSID
DTXSID3032622- ChEMBL
CHEMBL244877- ChEBI
CHEBI:5827- UNII
- 20T2M875LO
- EC Number
- 233-000-6
- Nikkaji
- J3.115A
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 128
Physicochemical properties
- Melting point
- 80 °C · 80°C
- Boiling point
- 185.54 °C · 185.54°C (rough estimate)
- Density
- 1.2992 · 1.2992 (rough estimate)
- vapor pressure
- 0.182 Pa · 0.182 Pa (25 °C)
- refractive index
- 1.417 · 1.4170 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in alcohol, acetone, THF, chloroform
- form
- Powder
- pka
- 5.91 · 5.91 (weak acid)
- Water Solubility
- 65 · 65,100 mg l-1 (20 °C)
- color
- White to Orange
- Sensitive
- Light Sensitive
- Merck
- 14 · 14,4856
- Henry's Law Constant
- 4.7 · 4.7×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- 1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
- InChIKey
Safety & regulation
GHS classification
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H361d: Suspected of damaging the unborn child [Warning Reproductive toxicity]；H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P203, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P318, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Danger
Hazard information
Regulatory Information
Commission Regulation (EC) No 1490/2002
Hymexazol is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
2011/5/EU, Reg. (EU) 2023/918, Reg.(EU) No 2018/1266, Reg.(EU) No 540/2011
Hymexazol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3(2H)-Isoxazolone, 5-methyl-: Human health tier I assessment；IMAP assessments - 3(2H)-Isoxazolone, 5-methyl-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (100%)；Skin Sens. 1 (47.7%)；Eye Dam. 1 (98.9%)；Repr. 2 (14.8%)；Repr. 2 (33%)；Aquatic Chronic 2 (47.7%)；Aquatic Chronic 3 (51.1%)
Reproductive toxicity - category 2；Acute toxicity (ingestion) - category 4；Eye damage - category 1；Skin sensitisation - category 1；Hazardous to the aquatic environment (chronic) - category 2
Repr. 2；Acute Tox. 4；Eye Dam. 1；Skin Sens. 1；Aquatic Chronic 2
Toxicology
RAIS Toxicity Values
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticides (parent, predecessor)
Applications
UsesPesticide.
UsesHymexazol is used to control soil-borne diseases caused by Fusarium, Aphanomyces, Pythium, Corficium and Typhula spp. in rice, sugar beet, fodder beet, vegetables, cucurbits, ornamentals, carnations and forest tree seedlings. It is also used as a seed dressing and stimulates some plant growth.
UsesAgricultural fungicide and plant growth regulator.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
28 records
Compound notes
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