Basic information
- CAS
3766-60-7- Standard SMILES
C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1- InChIKey
BYYMILHAKOURNM-UHFFFAOYSA-N- Molecular formula
- C12H13ClN2O
- Average molar mass
- 236.7 g/mol
- Monoisotopic mass
- 236.0716407
Overview
Buturon is a member of ureas.
Names & identifiers
- Preferred name
- Buturon
- IUPAC
- 1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea
- English name
- BUTURON
- Molecular formula
- C12H13ClN2O
- Molecular weight
- 236.7
Names & synonyms
BUTURON3766-60-7EptapurDTXSID50416993-(p-Chlorophenyl)-1-methyl-1-(1-methyl-2-propynyl)urea1961BJU91FHS-95DTXCID3021699H-951N'-(4-Chlorophenyl)-N-methyl-N-(1-methyl-2-propynyl)ureaRefChem:122193223-187-2
Show more names
h95hs95h95-1buturon (bsi,iso)C10920000 ButuronSunitinib Impurity 81
ButyronArisanHS 95H 953-(4-Chlorophenyl)-1-methyl-1-(1-methylprop-2-ynyl)ureaN'-(4-Chlorophenyl)-N-isobutinyl-N-methylurea1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea1-(4-Chlorophenyl)-3-methyl-3-(1-methyl-2-propynyl)urea
Database identifiers
- CAS
3766-60-7- PubChem CID
- 19587
- DTXSID
DTXSID5041699- ChEMBL
CHEMBL3185882- ChEBI
CHEBI:82199- UNII
- 1961BJU91F
- EC Number
- 223-187-2
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 289
Experimental & physicochemical properties
LogP3.0
Collision Cross Section154.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5041699]
Physicochemical properties
- Melting point
- 149 ℃ · 149℃
- Boiling point
- 394.9 · 394.9±42.0 °C(Predicted)
- Density
- 1.233 · 1.233
- refractive index
- 1.6 · 1.6000 (estimate)
- Flash point
- 100 °C · >100 °C
- storage temp.
- 0 · 0-6°C
- pka
- 13.69 · 13.69±0.70(Predicted)
- Water Solubility
- 30 mg/L · 30mg/L(20 ºC)
- BRN
- 2941811 · 2941811
- Henry's Law Constant
- 1.3 · 1.3×104 mol/(m3Pa) at 25℃, MacBean (2012)
- Major Application
- agricultureenvironmental
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P262, P264, P270, P280, P301+P317, P302+P352, P316, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- YS6475000
- Toxicity
- mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),"Wirksubstanzen der Pflanzenschutz und Schadlingsbekampfungsmittel," Perkow, W., Berlin, Verlag Paul Parey, 1971-1976Vol. -, Pg. -, 1971/1976.
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
DescriptionButuron is an obsolete herbicide. It has a moderate aqueous solubility and is not volatile. Little else is known about its environmental fate or its ecotoxicity. Buturon is moderately toxic to mammals if ingested. It is also an irritant.
UsesButuron may be used as an analytical reference standard for the quantification of the analyte in aqueous samples using various chromatographic techniques.', 'Refer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
Suppliers32 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Syntechem Co.,Ltd[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海毕楷科技有限公司18516304666 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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