3-(4-Chlorobenzoyl)propionic acid (HCID 77604)

Names & identifiers

Preferred name: 3-(4-Chlorobenzoyl)propionic acid
IUPAC: 4-(4-chlorophenyl)-4-oxobutanoic acid
English name: 3-(4-Chlorobenzoyl)propionic acid
Molecular formula: C10H9ClO3
Molecular weight: 212.63

Names & synonyms

3-(4-Chlorobenzoyl)propionic acid3984-34-7AI3-07203NSC 5137EINECS 223-627-3Benzenebutanoic acid, 4-chloro-gamma-oxo-DTXSID30192902beta-(p-Chlorobenzoyl)propionic acid.beta.-[p-Chlorobenzoyl]propionic acidBenzenebutanoic acid, 4-chloro-.gamma.-oxo-RefChem:92406DTXCID30115393

Show more names

PARACHLORAKOS 92467AKOS BB-9559TIMTEC-BB SBB003421Fenbufen Impurity 8Fenbufen Impurity 73-(4'-Chlorobenzoyl)Propionic3-(4-CHLOROBENZOYL)PROPONIC ACID3-(P-CHLOROBENZOYL)PROPIONIC ACID

223-627-3AHVASTJJVAYFPY-UHFFFAOYSA-NInChI=1/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,144-(4-Chlorophenyl)-4-oxobutanoic acidMFCD00002794NSC51373-(4-chlorobenzoyl)Propanoic acidNSC-5137

Database identifiers

CAS: 3984-34-7
PubChem CID: 77604
DTXSID: DTXSID30192902
ChEMBL: CHEMBL1741742
UNII: DBX7DG4X3P
EC Number: 223-627-3
Nikkaji: J217.814A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 219

Physicochemical properties

Melting point: 128 · 128-130 °C (lit.)
Boiling point: 305.28 °C · 305.28°C (rough estimate)
Density: 1.2781 · 1.2781 (rough estimate)
refractive index: 1.547 · 1.5470 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: water: insoluble(lit.)
form: powder to crystal
pka: 4.44 · 4.44±0.17(Predicted)
color: White to Orange to Green
Water Solubility: Insoluble
BRN: 2104409 · 2104409
InChI: InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey: AHVASTJJVAYFPY-UHFFFAOYSA-N
SMILES: C1(C=CC(Cl)=CC=1)C(=O)CCC(=O)O
CAS DataBase Reference: 3984 · 3984-34-7(CAS DataBase Reference)
FDA UNII: 7 DG4X3P · DBX7DG4X3P
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-37-26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29183000 · 29183000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29183000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-37-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

UsesNSC 5137, an aryl chloride, was studied in Pd-mediated Suzuki-Miyaura cross-coupling reactions with arylboronic acids, involving nucleophilic N-heterocyclic carbenes as ancilliary ligands.