CAS 20461-89-6 1,3-Dithiane-2-carboxylic acid (HCID 303705)

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Basic information

CAS: 20461-89-6
Standard SMILES: O=C(O)C1SCCCS1
InChIKey: BZBYEAWKJNCPLB-UHFFFAOYSA-N
Molecular formula: C5H8O2S2
Average molar mass: 164.3 g/mol
Monoisotopic mass: 163.9965715

Names & identifiers

Preferred name: 1,3-Dithiane-2-carboxylic acid
IUPAC: 1,3-dithiane-2-carboxylic acid
English name: 1,3-Dithiane-2-carboxylic acid
Molecular formula: C5H8O2S2
Molecular weight: 164.25

Names & synonyms

1,3-Dithiane-2-carboxylic acid20461-89-6NSC 193341DTXSID70174424RefChem:72832DTXCID7096915872-647-41,3-Dithiane-2-carboxylicacidMFCD07368267NSC193341NSC-193341N65QKR49AM

Show more names

1,3-dithioalkane-2-macetic acidGlyoxylic Acid Trimethylene Dithioacetal1,3-Dithiane-2-carboxylic acid - [D94480]

m-Dithiane-2-carboxylic acidSCHEMBL313459SCHEMBL5179153BZBYEAWKJNCPLB-UHFFFAOYSA-N1,3-dithian-2-yl-carboxylic acidALBB-026580AKOS006229246AS-11850

Database identifiers

CAS: 20461-89-6
PubChem CID: 303705
DTXSID: DTXSID70174424
UNII: N65QKR49AM
EC Number: 872-647-4
Nikkaji: J904.620H

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 87.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 110

Physicochemical properties

Melting point: 115 · 115-116 °C
Boiling point: 354.7 · 354.7±42.0 °C(Predicted)
Density: 1.395 · 1.395±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Storage temp. -20°C
pka: 2.79 · 2.79±0.20(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)
InChIKey: BZBYEAWKJNCPLB-UHFFFAOYSA-N
SMILES: S1CCCSC1C(O)=O
FDA UNII: 65 QKR49AM · N65QKR49AM
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362