Basic information
- CAS
5454-06-8- Standard SMILES
O=C(O)C(CCCc1ccccc1)C(=O)O- InChIKey
KRZLPCLVDVLDJZ-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920893
Names & identifiers
- Preferred name
- Propanedioic acid, 2-(3-phenylpropyl)-
- IUPAC
- 2-(3-phenylpropyl)propanedioic acid
- English name
- 2-(3-phenylpropyl)propanedioic acid
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
2-(3-Phenylpropyl)propanedioic acid5454-06-8Propanedioic acid, 2-(3-phenylpropyl)-DTXSID00202961NSC 23243RefChem:374476DTXCID30125452MFCD086932652-(3-Phenylpropyl)malonic acidBenzylathylmalonsaure3-Phenylpropylmalonic AcidSCHEMBL3543160
Show more names
SCHEMBL3543164SCHEMBL3544881(3-Phenylpropyl)propanedioic acidKRZLPCLVDVLDJZ-UHFFFAOYSA-N2-(3-Phenylpropyl)propanedioicacidNSC23243NSC-23243AKOS000277731
Database identifiers
- CAS
5454-06-8- PubChem CID
- 95205
- DTXSID
DTXSID00202961- Nikkaji
- J550.069I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 98 °C · 98 °C
- Boiling point
- 455.9 · 455.9±45.0 °C(Predicted)
- Density
- 1.249 · 1.249±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.29 · 3.29±0.21(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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
- P261-P305+P351+P338
Chemistry & industry
Suppliers19 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
湖北丽都新材料科技有限公司19307245857 · [email protected]
河南东元化工科技有限公司16696119288 · [email protected]
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
淄博航宇生物科技发展有限公司13053322091 13053322091 · [email protected]
武汉市罗氏科技发展有限公司19171595131 · [email protected]
上海瀚思化工有限公司18916268197 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
JACS-郑州杰克斯化工产品有限公司0371-0371-86259281 15981966935 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
1 records
Compound notes
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