Methyl 3-(chlorocarbonyl)-5-nitrobenzoate

HCID 74774CAS 1955-04-0
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1cc(C(=O)Cl)cc([N+](=O)[O-])c1
InChIKey
DQTOZIJNMYYCJE-UHFFFAOYSA-N
Molecular formula
C9H6ClNO5
Average molar mass
243.6 g/mol
Monoisotopic mass
242.99344997

Names & identifiers

Preferred name
Methyl 3-(chlorocarbonyl)-5-nitrobenzoate
IUPAC
methyl 3-carbonochloridoyl-5-nitrobenzoate
English name
methyl 3-(chlorocarbonyl)-5-nitrobenzoate
Molecular formula
C9H6ClNO5
Molecular weight
243.6

Names & synonyms

Methyl 3-(chlorocarbonyl)-5-nitrobenzoate1955-04-0methyl 3-carbonochloridoyl-5-nitrobenzoateNR8ELP9QT2MFCD131947513-(Chlorocarbonyl)-5-nitro-benzoic acid methylester3-Chlorocarbonyl-5-nitrobenzoic Acid methyl esterEINECS 217-789-4UNII-NR8ELP9QT2SCHEMBL231014Benzoic acid,3-(chlorocarbonyl)-5-nitro-, methyl esterSCHEMBL30917332
Show more names
DTXSID801732213-methoxycarbonyl-5-nitrobenzoyl chlorideDB-221027NS000263763-Chlorocarbonyl-5-nitro-benzoic acid methyl ester3-(Chlorocarbonyl)-5-nitrobenzoic acid methyl ester3-[Chlorocarbonyl]-5-nitrobenzoic acid, methyl esterBenzoic acid, 3-(chlorocarbonyl)-5-nitro-, methyl ester

Database identifiers

CAS
1955-04-0
PubChem CID
74774
DTXSID
DTXSID80173221
UNII
NR8ELP9QT2
EC Number
217-789-4
Nikkaji
J199.776I

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
89.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
16

Physicochemical properties

Melting point
72.4 · 72.4-74.0 °C
Boiling point
369.8 · 369.8±27.0 °C(Predicted)
Density
1.471 · 1.471±0.06 g/cm3(Predicted)
FDA UNII
8 ELP9QT2 · NR8ELP9QT2

Chemistry & industry

Upstream & downstream products

Downstream products

Suppliers4 total

Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
重庆卡兰医药有限公司[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]

Related reactions

9 records
New reaction record

Linked notes

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