(4-Chlorophenyl)(oxo)acetaldehyde

HCID 269588
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Basic information

CAS
4996-21-8
Standard SMILES
O=CC(=O)c1ccc(Cl)cc1
InChIKey
XVVGBFGMWMOBLB-UHFFFAOYSA-N
Molecular formula
C8H5ClO2
Average molar mass
168.57 g/mol
Monoisotopic mass
167.9978071

Names & identifiers

Preferred name
(4-Chlorophenyl)(oxo)acetaldehyde
IUPAC
2-(4-chlorophenyl)-2-oxoacetaldehyde
English name
4-Chlorophenylglyoxal hydrate
Molecular formula
C8H7ClO3
Molecular weight
186.59

Names & synonyms

(4-chlorophenyl)(oxo)acetaldehydeDTXSID80964479RefChem:1050415DTXCID8013921774996-21-82-(4-chlorophenyl)-2-oxoacetaldehyde4998-15-6(4-CHLORO-PHENYL)-OXO-ACETALDEHYDEp-chlorophenylglyoxal4-chlorophenylglyoxalMFCD03411516NSC110780
Show more names
Zinc017030194-CHLOROPHENYLGLYOXAL HYDRATE4-Chlorophenylglyoxal hydrate 95%4-CHLOROPHENYLGLYOXAL HYDRATE, 95+%1-(4-Chlorophenyl)-2,2-dihydroxyethanoneEthanone, 1-(4-chlorophenyl)-2,2-dihydroxy-
2-(4-chlorophenyl)-2-oxo-acetaldehyde4-chloro-phenylglyoxalSCHEMBL1673734CHEMBL2354900XVVGBFGMWMOBLB-UHFFFAOYSA-N2-(4-chlorophenyl)-2-oxoethanalSBB0769162-oxo-2-(4-chlorophenyl)acetaldehyde

Database identifiers

CAS
4996-21-8、4998-15-6
PubChem CID
269588
DTXSID
DTXSID80964479
ChEMBL
CHEMBL2354900
Nikkaji
J429.038K

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
11

Physicochemical properties

Melting point
96 · 96-98 °C
Boiling point
319 · 319.0±27.0 °C(Predicted)
Density
1.454 · 1.454±0.06 g/cm3(Predicted)
storage temp.
-20 °C · Inert atmosphere,Store in freezer, under -20°C
pka
10.42 · 10.42±0.41(Predicted)
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety data

hs_code
2914790090
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_note
Irritant

Chemistry & industry

Upstream & downstream products

Suppliers15 total

苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]

Related reactions

8 records
New reaction record

Compound notes

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