CAS 38628-51-2 3-(4-Carboxyphenyl)propionic Acid (HCID 854054)

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Basic information

CAS: 38628-51-2
Standard SMILES: O=C(O)CCc1ccc(C(=O)O)cc1
InChIKey: QSPCOYVUYYFWAU-UHFFFAOYSA-N
Molecular formula: C10H10O4
Average molar mass: 194.18 g/mol
Monoisotopic mass: 194.0579088

Names & identifiers

Preferred name: 3-(4-Carboxyphenyl)propionic Acid
IUPAC: 4-(2-carboxyethyl)benzoic acid
English name: 3-(4-CARBOXYPHENYL)PROPIONIC ACID
Molecular formula: C10H10O4
Molecular weight: 194.18

Names & synonyms

38628-51-23-(4-Carboxyphenyl)propionic acidDTXSID40357540RefChem:274442DTXCID40308597627-411-34-(2-carboxyethyl)benzoic Acid3-(4-CARBOXYPHENYL)PROPANOIC ACIDMFCD00016560Benzenepropanoic acid, 4-carboxy-4-Carboxyhydrocinnamic acidF9995-0938

Show more names

9854-carboxy-Octrizole ≥Gly-Tyr-OH ≥DL-Leucine ≥Dodec-1-yne ≥L-Thiaproline ≥Lithium oxide ≥3-Acetylthiophene &ge

AC-50693-(4-Carboxyphenyl)propionic acid, 97%CS-0003853EN300-1462514-(2-Carboxyethyl)benzoicacid3-(4-CarboxypheCarboxyphenylpropionicacidSCHEMBL264975

Database identifiers

CAS: 38628-51-2
PubChem CID: 854054
DTXSID: DTXSID40357540
EC Number: 627-411-3
Nikkaji: J208.241A

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 289 · 289-293 °C (lit.)
Boiling point: 406.1 · 406.1±28.0 °C(Predicted)
Density: 1.33 · 1.330±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.27 · 4.27±0.10(Predicted)
color: White to Light yellow
BRN: 3271796 · 3271796
InChI: 1S/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)
InChIKey: QSPCOYVUYYFWAU-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccc(cc1)C(O)=O
CAS DataBase Reference: 38628 · 38628-51-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29173990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-(4-Carboxyphenyl)propionic acid may be used as a bridging ligand in the preparation of nickel(II) complexes, [Ni(4,4-bpy)(H2O)4]n·n(cpp)·0.5nH2O and [Ni(cpp)(4,4-bpy)(H2O)2]n [4, 4-bpy = 4, 4-bipyridine, H2cpp = 3-(4-carboxyphenyl)propionic acid].

General Description3-(4-Carboxyphenyl)propionic acid, also known as 4-(2-carboxyethyl)benzoic acid, is an organic building block that can be used in chemical synthesis. Its density at 40.14°C is 1.1403g/ml.