CAS 55144-92-8 3-(2,4-Dichlorophenyl)propanoic acid (HCID 2740915)

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Basic information

CAS: 55144-92-8
Standard SMILES: O=C(O)CCc1ccc(Cl)cc1Cl
InChIKey: HLNPVFSCAMKIOD-UHFFFAOYSA-N
Molecular formula: C9H8Cl2O2
Average molar mass: 219.06 g/mol
Monoisotopic mass: 217.9901349

Names & identifiers

Preferred name: 3-(2,4-Dichlorophenyl)propanoic acid
IUPAC: 3-(2,4-dichlorophenyl)propanoic acid
English name: 3-(2,4-Dichlorophenyl)propionic acid
Molecular formula: C9H8Cl2O2
Molecular weight: 219.06

Names & synonyms

3-(2,4-dichlorophenyl)propanoic acid55144-92-8DTXSID20372397RefChem:490053DTXCID60323429625-886-13-(2,4-Dichlorophenyl)propionic acidMFCD00275605Benzenepropanoic acid, 2,4-dichloro-2,4-dichloro-benzenepropanoic acidSCHEMBL586345F9995-0941

Show more names

2,4-DICHLOROHYDROCINNAMIC ACIDJR-6867, 3-(2,4-Dichlorophenyl)propanoic acid, 97%3-(2,4-Dichlorophenyl)propionic acid,2,4-Dichlorohydrocinnamic acid

CCG-248322NCGC00338538-013-(2,4-Dichlorophenyl)propionic acid, 97%Maybridge4_0041353-(2,4-DICHLOROPHENYL)PROPIONICACIDA830502SCHEMBL30567601HLNPVFSCAMKIOD-UHFFFAOYSA-N

Database identifiers

CAS: 55144-92-8
PubChem CID: 2740915
DTXSID: DTXSID20372397
EC Number: 625-886-1
Nikkaji: J90.251I

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 89 · 89-93 °C (lit.)
Boiling point: 336.6 · 336.6±27.0 °C(Predicted)
Density: 1.392 · 1.392±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 4.55 · 4.55±0.10(Predicted)
color: Cream
InChI: 1S/C9H8Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChIKey: HLNPVFSCAMKIOD-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccc(Cl)cc1Cl
CAS DataBase Reference: 55144 · 55144-92-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335-H400

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (88.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (88.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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 CategoriesAcute Tox. 4 (86.7%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (88.9%)；Eye Irrit. 2 (11.1%)；STOT SE 3 (100%)；Aquatic Acute 1 (88.9%)