CAS 2881-63-2 Ethyl 3-(4-chlorophenyl)-3-oxopropanoate (HCID 101336)

Names & identifiers

Preferred name: Ethyl 3-(4-chlorophenyl)-3-oxopropanoate
IUPAC: ethyl 3-(4-chlorophenyl)-3-oxopropanoate
English name: 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester
Molecular formula: C11H11ClO3
Molecular weight: 226.66

Names & synonyms

Ethyl 3-(4-chlorophenyl)-3-oxopropanoateRefChem:594679673-425-82881-63-2Ethyl 3-(4-chlorophenyl)-3-oxo-propionateEthyl (4-chlorobenzoyl)acetateBenzenepropanoic acid, 4-chloro-beta-oxo-, ethyl ester3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl esterMFCD00018713Ethyl 3-(4-chlorophenyl)-3-oxopropionateEthyl 3-Oxo-3-(4-chlorophenyl)propionateNSC-406743

Show more names

NSC 406743Ethyl (4-chlorobenzoyl)acetate, >=97%Ethyl 4-chloro-β-oxobenzenepropanoate2-[(4-chlorophenyl)-oxomethyl]butanoateBenzenepropanoicacid,4-chloro-β-oxo-,ethylester3-Oxo-3-(4-chlorophenyl)propionic Acid Ethyl Ester

3-(4-chlorophenyl)-3-oxo-propionic acid ethyl esterBenzenepropanoic acid, 4-chloro-|A-oxo-, ethyl esterethyl 3-(4-chlorophenyl)-3-oxo-propanoateNSC406743Ethyl3-(4-chlorophenyl)-3-oxo-propionateAI3-05833ethyl chlorobenzoyl acetateM6EC2D6ZXZ

Database identifiers

CAS: 2881-63-2
PubChem CID: 101336
DTXSID: DTXSID20183001
ChEMBL: CHEMBL5273310
UNII: M6EC2D6ZXZ
EC Number: 673-425-8
Nikkaji: J524.319J

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 38 °C · 38 °C(Solv: ethanol (64-17-5))
Boiling point: 268 · 268-269 °C(lit.)
Density: 1.218 g/mL · 1.218 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5500(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Acetone
form: powder to lump
pka: 9.56 · 9.56±0.25(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey: DGCZHKABHPDNCC-UHFFFAOYSA-N
SMILES: C1(C=CC(Cl)=CC=1)C(=O)CC(=O)OCC
CAS DataBase Reference: 2881 · 2881-63-2(CAS DataBase Reference)
FDA UNII: 6 EC2D6ZXZ · M6EC2D6ZXZ
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H319-H335-H332-H302-H315
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2918300090 · 2918300090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 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 CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H312-H319-H335-H332-H302-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P