Basic information
- CAS
4036-30-0- Standard SMILES
O=C(O)CC(C(=O)O)c1ccccc1- InChIKey
LVFFZQQWIZURIO-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Overview
DL-Phenylsuccinic acid has been reported in Oryza sativa with data available.
Names & identifiers
- Preferred name
- Phenylsuccinic acid
- IUPAC
- 2-phenylbutanedioic acid
- English name
- DL-Phenylsuccinic acid
- Molecular formula
- C10H10O4
- Molecular weight
- 194.18
Names & synonyms
Phenylsuccinic acid635-51-82-phenylbutanedioic acid2-PhenylsuccinateButanedioic acid, 2-phenyl-DTXSID60883518RefChem:478242DTXCID60893410211-238-1dl-Phenylsuccinic acid2-Phenylsuccinic acidPhenyl succinic acid
Show more names
(2S)-2-phenylbutanedioateD,L-2-PHENYLBUTANEDIOIC ACIDAKOS BC-1259phenylsuccinicDL-phenylsuccinatephenysuccinic acid
Butanedioic acid, phenyl-10424-29-0Succinic acid, phenyl-PhenylsuccinateMFCD00004256alpha-Phenylsuccinic acid.alpha.-Phenylsuccinic acidP0155
Database identifiers
- CAS
4036-30-0、635-51-8- PubChem CID
- 95459
- DTXSID
DTXSID60883518- ChEMBL
CHEMBL76085- EC Number
- 211-238-1
- Nikkaji
- J76.673I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 218
Experimental & physicochemical properties
Chemical ClassesIndustrial compound
Physical DescriptionCBI
Physicochemical properties
- Melting point
- 166 · 166-168 °C (lit.)
- Boiling point
- 290.62 °C · 290.62°C (rough estimate)
- Density
- 1.2534 · 1.2534 (rough estimate)
- vapor pressure
- 0.001 · 0.001-0.003Pa at 25-50℃
- refractive index
- 1.543 · 1.5430 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Crystalline Powder
- pka
- 1 · pK1:3.78;pK2:5.55 (20°C)
- color
- White cream
- BRN
- 1875051 · 1875051
- Stability
- Combustible. Incompatible with strong oxidizing agents.
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
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H315 (40%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Butanedioic acid, 2-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanedioic acid, 2-phenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 21-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27571
Hazard Classes and CategoriesSkin Irrit. 2 (40%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29173980
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Consumer UsesFlux agent
Industry UsesFlux agent
General Manufacturing Information
Electrical Equipment, Appliance, and Component Manufacturing
Butanedioic acid, 2-phenyl-: ACTIVE
Applications
UsesPhenylsuccinic Acid is a useful research chemical used in the asymmetric catalytic allylation.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
河北秒变生物科技有限公司17733850068
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
5 records
Compound notes
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