Basic information
- CAS
176375-42-1- Standard SMILES
COC(=O)CCCOc1cc([N+](=O)[O-])c(C=O)cc1OC- InChIKey
IAYUODHBFOOQCA-UHFFFAOYSA-N- Molecular formula
- C13H15NO7
- Average molar mass
- 297.26 g/mol
- Monoisotopic mass
- 297.08485182
Names & identifiers
- Preferred name
- Butanoic acid, 4-(4-formyl-2-methoxy-5-nitrophenoxy)-, methyl ester
- IUPAC
- methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
- English name
- Butanoic acid, 4-(4-formyl-2-methoxy-5-nitrophenoxy)-, methyl ester
- Molecular formula
- C13H15NO7
- Molecular weight
- 297.26
Names & synonyms
176375-42-1methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoateButanoic acid, 4-(4-formyl-2-methoxy-5-nitrophenoxy)-, methyl ester4-(4-formyl-2-methoxy-5-nitro-phenoxy)-butyric acid methyl esterSCHEMBL3942989DTXSID40452761IAYUODHBFOOQCA-UHFFFAOYSA-NH82138EN300-17968294Z415715560Methyl 4-(4'-formyl-2'-methoxy-5'-nitrophenoxy)butanoate
Database identifiers
- CAS
176375-42-1- PubChem CID
- 11033807
- DTXSID
DTXSID40452761
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- Melting point
- 64.5 °C · 64.5 °C
- Boiling point
- 472 · 472.0±45.0 °C(Predicted)
- Density
- 1.289 · 1.289±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers6 total
郑州汇聚化工有限公司13393710386 · [email protected]
江苏倍达医药科技有限公司0512-63009836 18994340901 · [email protected]
南京新瑞医药科技有限公司19850079587 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
南京汉海征程医药科技有限公司15850673134 · [email protected]
Related reactions
6 records
Compound notes
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