1-Chlorobutane-2,3-dione

HCID 79680CAS 5559-62-6
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(=O)C(=O)CCl
InChIKey
AHPSZWVDPABXPI-UHFFFAOYSA-N
Molecular formula
C4H5ClO2
Average molar mass
120.53 g/mol
Monoisotopic mass
119.99780708

Names & identifiers

Preferred name
1-Chlorobutane-2,3-dione
IUPAC
1-chlorobutane-2,3-dione
English name
1-chlorobutane-2,3-dione
Molecular formula
C4H5ClO2
Molecular weight
120.53

Names & synonyms

1-Chlorobutane-2,3-dione1-chloro-2,3-butanedioneEINECS 226-928-856EG3J96KQ2,3-Butanedione, 1-chloro-DTXSID90204136RefChem:75440DTXCID90126627226-928-85559-62-6UNII-56EG3J96KQ1-chloro-butane-2,3-dione
Show more names
Lactic Acid Impurity 1402,3-Butanedione, 1-chloro- (8CI,9CI)
SCHEMBL3573642AKOS006386918CS-0239555NS00033349EN300-215210

Database identifiers

CAS
5559-62-6、57142-78-6
PubChem CID
79680
DTXSID
DTXSID90204136
UNII
56EG3J96KQ
EC Number
226-928-8、260-590-2
Nikkaji
J225.020I

Properties

Computed structural properties

XLogP
0.2
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
7

Physicochemical properties

Boiling point
56 °C · 56 °C(Press: 15 Torr)
Density
1.262 g/cm3 · 1.2620 g/cm3
FDA UNII
56 EG3J96KQ · 56EG3J96KQ

Chemistry & industry

Suppliers6 total

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
上海默达医药科技有限公司+86 (0)21 51320687 51371369 1744605818
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
合肥诚权生物科技有限公司0551-0551130 13034045150

Related reactions

4 records
New reaction record

Linked notes

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