3-(2-Chlorophenyl)propanoic acid

HCID 95676

Notes Reactions

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Basic information

CAS: 1643-28-3
Standard SMILES: O=C(O)CCc1ccccc1Cl
InChIKey: KZMDFTFGWIVSNQ-UHFFFAOYSA-N
Molecular formula: C9H9ClO2
Average molar mass: 184.62 g/mol
Monoisotopic mass: 184.02910721

Names & identifiers

Preferred name: 3-(2-Chlorophenyl)propanoic acid
IUPAC: 3-(2-chlorophenyl)propanoic acid
English name: 3-(2-CHLOROPHENYL)PROPIONIC ACID
Molecular formula: C9H9ClO2
Molecular weight: 184.62

Names & synonyms

3-(2-Chlorophenyl)propanoic acidRefChem:490936674-002-03-(2-Chlorophenyl)propionic acid1643-28-3Benzenepropanoic acid, 2-chloro-MFCD000165472-CHLORO-BENZENEPROPANOIC ACID3-(2-chloro-phenyl)-propionic acid2-Chlorobenzenepropanoic acid3-(2-Chlorophenyl)propionicacido-Chlorhydrozimtsaure

Show more names

RARECHEM AL BO 0376O-CHLOROHYDROCINNAMIC ACID3-(2-Chlorophenyl)propionic3-(2-chlorophenyl)propanoate2-Chlorobenzenepropionic acid3-(2-Chlorophenyl)propionic aci

SCHEMBL455219SCHEMBL1510150SCHEMBL6958614SCHEMBL30288127beta-2-chlorophenylpropionic acidDTXSID801677413-(2-chlorophenyl)-propanoic acidNSC28954

Database identifiers

CAS: 1643-28-3
PubChem CID: 95676
DTXSID: DTXSID80167741
EC Number: 674-002-0
Nikkaji: J136.390E

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 94 · 94-96°C
Boiling point: 171 °C · 171°C 10mm
Density: 1.1989 · 1.1989 (rough estimate)
refractive index: 1.5242 · 1.5242 (estimate)
Flash point: 171 °C/10mm · 171°C/10mm
storage temp.: Sealed in dry,Room Temperature
pka: 4.58 · 4.58(at 25℃)
Appearance: Off-white to light brown Solid
BRN: 1866789 · 1866789
CAS DataBase Reference: 1643 · 1643-28-3(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-(2-Chlorophenyl)propionic acid(1643-28-3)
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
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 29163990 · 29163990

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.