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Basic information
- CAS
4165-96-2- Standard SMILES
O=C(O)CC(CC(=O)O)c1ccccc1- InChIKey
RZOKZOYSUCSPDF-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Names & identifiers
- Preferred name
- 3-Phenylglutaric acid
- IUPAC
- 3-phenylpentanedioic acid
- English name
- 3-Phenylglutaric acid
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
3-Phenylglutaric acid4165-96-2Pentanedioic acid, 3-phenyl-EINECS 224-016-4DTXSID30194466RefChem:95331DTXCID40116957224-016-4RZOKZOYSUCSPDF-UHFFFAOYSA-N3-Phenylpentanedioic acidMFCD00002718WSG2NF7Z5J
Show more names
AT-51110Benzylsuccinic3-Phenylglutaricaci3-phenylpentanedioate3-Phenylglutaricacid,97%3-Phenylglutaric acid, 98+%
F1993-0033beta-Phenylglutaric Acid; 3-Phenylpentanedioic Acid;3-Phenylglutaricacidbeta-phenylglutaric acidUNII-WSG2NF7Z5JI(2)-Phenylglutaric acid3-Phenyl-pentanedioic acid3-Phenylpentanedioic acid #
Database identifiers
- CAS
4165-96-2- PubChem CID
- 77823
- DTXSID
DTXSID30194466- ChEMBL
CHEMBL310821- UNII
- WSG2NF7Z5J
- EC Number
- 224-016-4
- Nikkaji
- J224.969C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 215
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 140 · 140-143 °C (lit.)
- Boiling point
- 307.4 °C · 307.4°C (rough estimate)
- Density
- 1.2252 · 1.2252 (rough estimate)
- refractive index
- 1.502 · 1.5020 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 4.06 · 4.06±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- BRN
- 2052171 · 2052171
- Stability
- Hygroscopic
- InChI
- InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
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
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 5 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 (20%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Phenylglutaric Acid is useful in the synthesis of manganese catalysts for the stereoselective synthesis of cyclealkanes.
Upstream & downstream products
Downstream products
Suppliers83 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
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]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
Related reactions
19 records
Compound notes
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