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Basic information
- CAS
776-79-4- Standard SMILES
O=C(O)CCc1ccccc1C(=O)O- InChIKey
VEEXBQLWMFMATJ-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Names & identifiers
- Preferred name
- 3-(2-Carboxyphenyl)propionic acid
- IUPAC
- 2-(2-carboxyethyl)benzoic acid
- English name
- 3-(2-Carboxyphenyl)propionic acid
- Molecular formula
- C10H10O4
- Molecular weight
- 194.18
Names & synonyms
3-(2-Carboxyphenyl)propionic acidRefChem:490761624-678-82-(2-carboxyethyl)benzoic acid776-79-4MFCD000165502-Carboxybenzenepropanoic acidBENZENEPROPANOIC ACID, 2-CARBOXY-NSC166373-(2-CARBOXYPHENYL)PROPANOIC ACIDSCHEMBL290622-(2-carboxyethyl)benzoicacid
Show more names
Tetralic acid4-carboxybenzenepropanoic acidNSC 16637o-Carboxyhydrocinnamic acid2-Carboxyhydrocinnamic acid2-CARBOXYPHENYLPROPANOIC ACID2-Carboxybenzenepropanic AcidO-CARBOXYPHENYLPROPIONIC ACID
SCHEMBL275682532-(2-carboxyethyl) benzoic acid2-(2-carboxyethyl)-benzoic acidDTXSID10280376NSC-16637AKOS005216393CS-W010663FC66122
Database identifiers
- CAS
776-79-4- PubChem CID
- 226294
- DTXSID
DTXSID10280376- EC Number
- 624-678-8
- Nikkaji
- J752.343B
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- 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
- 224
Physicochemical properties
- Melting point
- 166 · 166-168 °C (lit.)
- Boiling point
- 394.4 · 394.4±17.0 °C(Predicted)
- Density
- 1.33 · 1.330±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 3.99 · 3.99±0.36(Predicted)
- Appearance
- White to off-white Solid
- InChI
- 1S/C10H10O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
- InChIKey
- VEEXBQLWMFMATJ-UHFFFAOYSA-N
- SMILES
- OC(=O)CCc1ccccc1C(O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318-H335
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2917399590
- risk_code
- 37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Description3-(2-Carboxyphenyl) propionic acid is a chemical compound that belongs to the group of phytoalexins. It is a synthetic compound that is used as a raw material for the synthesis of various pharmaceuticals and additional organic compounds. 3-(2-Carboxyphenyl) propionic acid has shown luminescence properties, which may be due to its oxidation products. The isoquinoline alkaloids present in this compound are responsible for its anti-inflammatory effects. 3-(2-Carboxyphenyl) propionic acid can also be found in conjugates with chloride or other organic acids, such as diazide, which inhibit bacterial growth and increase the solubility of this substance.
General Description3-(2-Carboxyphenyl)propionic acid (2-(2-carboxyethyl)benzoic acid) is an aromatic acid that undergoes cyclization to generate 1-indanone on heating. It is formed during the reaction of β-tetralone with KO2 in toluene.
Upstream & downstream products
Downstream products
Suppliers58 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
Related reactions
8 records
Compound notes
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