CAS 879514-92-8 4-(Aminomethyl)thian-4-ol (HCID 45934288)

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Basic information

CAS: 879514-92-8
Standard SMILES: NCC1(O)CCSCC1
InChIKey: MDACFHKAMLKPSK-UHFFFAOYSA-N
Molecular formula: C6H13NOS
Average molar mass: 147.24 g/mol
Monoisotopic mass: 147.07178504

Names & identifiers

Preferred name: 4-(Aminomethyl)thian-4-ol
IUPAC: 4-(aminomethyl)thian-4-ol
English name: 4-(Aminomethyl)tetrahydro-2H-thiopyran-4-ol
Molecular formula: C6H13NOS
Molecular weight: 147.24

Names & synonyms

879514-92-84-(aminomethyl)thian-4-olDTXSID00672948RefChem:288470DTXCID00623697827-909-24-(aminomethyl)tetrahydro-2H-thiopyran-4-olMFCD110405384-(aminomethyl)tetrahydrothiopyran-4-olSCHEMBL927779SY187090CS-0262248

Show more names

4-(aminomethyl)-4-thianol2H-Thiopyran-4-ol,4-(aMinoMethyl)tetrahydro-

F8880-0412Z803080496AMY136374-aminomethyltetrahydro-2h-thiopyran-4-olFT-0713951MDACFHKAMLKPSK-UHFFFAOYSA-NEKB51492AKOS010594045

Database identifiers

CAS: 879514-92-8
PubChem CID: 45934288
DTXSID: DTXSID00672948
EC Number: 827-909-2

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 71.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 91.1

Physicochemical properties

Boiling point: 276.5 · 276.5±25.0 °C(Predicted)
Density: 1.167 · 1.167±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 12.24 · 12.24±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

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, P317, 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-H312-H315-H319-H332-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501