Chemical identity

3-(4-Chloro-phenyl)-4-nitro-butyric acid

CAS 159112-23-9 · C10H10ClNO4

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-07623
PubChem CID11459182
Name3-(4-Chloro-phenyl)-4-nitro-butyric acid
CAS RN159112-23-9
Molecular formulaC10H10ClNO4
Molecular weight243.64 g/mol
IUPAC name3-(4-chlorophenyl)-4-nitrobutanoic acid
InChIKeyKYJIWWFRFAYPGO-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 11459182
2D structure: 3-(4-Chloro-phenyl)-4-nitro-butyric acid, CAS 159112-23-9
Structure of 3-(4-Chloro-phenyl)-4-nitro-butyric acid (CAS 159112-23-9). LazyChem record. Source identity: PubChem CID 11459182. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC10H10ClNO4
InChIKeyKYJIWWFRFAYPGO-UHFFFAOYSA-N
Ring count1
Defined stereocentres0
Unassigned stereocentres1
SMILESC1=CC(=CC=C1C(CC(=O)O)C[N+](=O)[O-])Cl
InChIInChI=1S/C10H10ClNO4/c11-9-3-1-7(2-4-9)8(5-10(13)14)6-12(15)16/h1-4,8H,5-6H2,(H,13,14)

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 159112-23-9 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 159112-23-9 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Baclofen

View API and impurity family

Other names

  • Baclofen Impurity 18
  • Baclofen impurity 4
  • Benzenepropanoic acid, 4-chloro-β-(nitromethyl)-

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources