Chemical identity

(3S)-4-Chlorobutane-1,3-diol

CAS 139013-68-6 · C4H9ClO2

01Identity

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

Lazychem IDLC-00327
PubChem CID10197683
Name(3S)-4-Chlorobutane-1,3-diol
CAS RN139013-68-6
Molecular formulaC4H9ClO2
Molecular weight124.56 g/mol
IUPAC name(S)-4-Chlorobutane-1,3-diol
InChIKeyIQDXPPKWNPMHJI-BYPYZUCNSA-N

02Structure identifiers

2D structurePubChem CID 10197683
Two-dimensional chemical structure of (3S)-4-Chlorobutane-1,3-diol, CAS 139013-68-6
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure is acyclic, includes aliphatic carbon, has 1 defined stereocentre, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count0
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC(CO)[C@@H](CCl)O
InChINot listed
Formula from structureC4H9ClO2
Molecular weight from structure124.56 g/mol

03Stereochemistry

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

Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact 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 / RCSNO EXACT MATCH FOUNDCAS 139013-68-6 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 139013-68-6 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Chemical

View associated product family

Other names

  • (S)-4-Chlorobutane-1,3-diol
  • (S)-4-Chloro-1,3-butanediol
  • (3S)-4-Chloro-1,3-butanediol
  • 139013-68-6
  • 1,3-Butanediol, 4-chloro-, (3S)-
  • DTXSID001309306
  • 4-Chloro-1,3-butanediol, (3S)-
  • 5PF8623675
  • RefChem:1050301
  • DTXCID601739189
  • 604-107-9
  • (3S)-4-CHLOROBUTANE-1,3-DIOL

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