Basic information
- CAS
125369-26-8- Standard SMILES
COC(=O)CC(=O)c1ccc(C(=O)OC)cc1- InChIKey
PAGMDUGVIOXELP-UHFFFAOYSA-N- Molecular formula
- C12H12O5
- Average molar mass
- 236.22 g/mol
- Monoisotopic mass
- 236.06847348
Names & identifiers
- Preferred name
- Methyl 4-(3-methoxy-3-oxopropanoyl)benzoate
- IUPAC
- methyl 4-(3-methoxy-3-oxopropanoyl)benzoate
- English name
- Methyl 4-methoxycarbonylbenzoylacetate
- Molecular formula
- C12H12O5
- Molecular weight
- 236.22
Names & synonyms
methyl 4-(3-methoxy-3-oxopropanoyl)benzoateDTXSID90397557RefChem:355374DTXCID20348416125369-26-822027-52-7Methyl 4-methoxycarbonylbenzoylacetateMFCD00800637METHYL4-METHOXYCARBONYLBENZOYLACETATE4-(methoxycarbonyl)-beta-oxoBenzenepropanoic acid methyl esterSCHEMBL3336884-(2-Methoxycarbonyl-acetyl)-benzoic acid methyl ester
Show more names
Methyl 4-(3-methoxy-2,3-dioxopropyl)benzoateBenzenepropanoic acid, 4-(methoxycarbonyl)-α-oxo-, methyl esterBenzenepropanoic acid, 4-(methoxycarbonyl)-α-oxo-, methyl ester4-(Methoxycarbonyl)-alpha-oxobenzenepropanoic acid methyl ester
BUTTPARK 18\10-41dimethyl p-(carboxyacetyl)benzoatePAGMDUGVIOXELP-UHFFFAOYSA-NSBB098574AKOS015852178AS-18935DA-22177SY030637
Database identifiers
- CAS
125369-26-8、22027-52-7- PubChem CID
- 3864207
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Melting point
- 81 · 81-86 °C
- Boiling point
- 363.5 · 363.5±35.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Hazard Codes
- T,Xi
- Risk Statements
- 23 · 23/24/25
- Safety Statements
- 45 · 45-38-36/37/39-28A
- HazardClass
- IRRITANT
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 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
- risk_code
- 23/24/25
- hazard_code
- T,Xi
- safety_code
- 45-38-36/37/39-28A
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers12 total
郑州汇聚化工有限公司13393710386 · [email protected]
上海海皋科技有限公司021-57646680 18306277365 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
南京毕科生物科技有限公司025-58906079 17352406906 · [email protected]
Nanjing Bicbiotechnology Co., Ltd+86-2552131256 +86-18251840740 · [email protected]
Related reactions
2 records
Compound notes
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