Basic information
- CAS
4251-21-2- Standard SMILES
O=C(O)CCc1ccc(CCC(=O)O)cc1- InChIKey
DFOCUWFSRVQSNI-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Names & identifiers
- Preferred name
- 1,4-Benzenedipropanoic acid
- IUPAC
- 3-[4-(2-carboxyethyl)phenyl]propanoic acid
- English name
- p-Phenylenedipropionic acid
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
p-Phenylenedipropionic acid1,4-benzenedipropanoic acid3,3'-(p-Phenylene)dipropionic acid1,4-Phenylenedipropionic acid1,4-Benzenedipropionic acidPZE427KW83DTXSID70195295RefChem:73076DTXCID801177864251-21-2p-Phenylenedipropionicacid3-[4-(2-carboxyethyl)phenyl]propanoic acid
Show more names
p-Benzenedipropionic acid.paraisophenyldipropanoic acidp-Phenylenedipropionic acid,98%1,4-Phenylenedipropionic acid 98%
3,3'-(1,4-Phenylene)dipropanoic acidMFCD000027793,3'-(1,4-phenylene)dipropionic acidEINECS 224-215-6p-phenylene dipropionic acidUNII-PZE427KW83SCHEMBL69746orb3175559
Database identifiers
- CAS
4251-21-2- PubChem CID
- 77926
- DTXSID
DTXSID70195295- UNII
- PZE427KW83
- EC Number
- 224-215-6
- Nikkaji
- J80.775C
Properties
Computed structural properties
- XLogP
- 1.4
- 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
- 215
Physicochemical properties
- Melting point
- 231 · 231-234 °C(lit.)
- Boiling point
- 323.41 °C · 323.41°C (rough estimate)
- Density
- 1.1995 · 1.1995 (rough estimate)
- refractive index
- 1.513 · 1.5130 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 4.37 · 4.37±0.10(Predicted)
- Appearance
- White to off-white Powder
- InChI
- 1S/C12H14O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16)
- InChIKey
- DFOCUWFSRVQSNI-UHFFFAOYSA-N
- SMILES
- OC(=O)CCc1ccc(CCC(O)=O)cc1
- CAS DataBase Reference
- 4251 · 4251-21-2(CAS DataBase Reference)
- FDA UNII
- 427 KW83 · PZE427KW83
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers45 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
云南苏理生物医药科技有限公司0871-68355600 18787766125 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [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]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
Related reactions
4 records
Compound notes
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