3-Mercaptopropanol
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Basic information
- CAS
19721-22-3- Standard SMILES
OCCCS- InChIKey
SHLSSLVZXJBVHE-UHFFFAOYSA-N- Molecular formula
- C3H8OS
- Average molar mass
- 92.16 g/mol
- Monoisotopic mass
- 92.02958605
Names & identifiers
- Preferred name
- 3-Mercaptopropanol
- IUPAC
- 3-sulfanylpropan-1-ol
- English name
- 3-Mercapto-1-propanol
- Molecular formula
- C3H8OS
- Molecular weight
- 92.16
Names & synonyms
3-mercaptopropanolRefChem:9114643-Mercapto-1-propanol19721-22-33-Sulfanylpropan-1-ol1-Propanol, 3-mercapto-3-Hydroxypropanethiol3-Hydroxypropyl mercaptan3-Mercaptopropan-1-olDTXSID30518361-mercapto-3-propanol3-Sulfanyl-1-propanol
Show more names
MercaptopropanolMercapto-1-propanol3-mercapto-1-propano1-propanol,3-mercaptoFudosteine Impurity 31
MFCD00192262WY6F8YVC7Z3-Mercaptopropanol;NSC-4643763947-56-8NSC464373-mecapto-1-propanol3-mecaptopropan-1-ol
Database identifiers
- CAS
19721-22-3、63947-56-8- PubChem CID
- 88211
- DTXSID
DTXSID3051836- ChEMBL
CHEMBL3234722- UNII
- WY6F8YVC7Z
- EC Number
- 627-858-4
- Nikkaji
- J803.167C
Properties
Computed structural propertiesFilling in
- XLogP
- 0.2
- Topological polar surface area
- 21.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 16
Experimental & physicochemical properties
Physical DescriptionClear colorless viscous liquid; [Sigma-Aldrich MSDS]
Kovats Retention Index
849；840；840；852；852
798
1620；1665；1665；1665
Physicochemical properties
- Boiling point
- 81 · 81-82 °C/10 mmHg (lit.)
- Density
- 1.067 g/mL · 1.067 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.495(lit.)
- Flash point
- 185 °F · 185 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- Liquid
- pka
- 10.05 · 10.05±0.10(Predicted)
- color
- Clear colorless
- BRN
- 1731082 · 1731082
- InChI
- InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazards SummaryCauses tremor, ataxia, and dyspnea in oral lethal-dose studies of rats; [RTECS] May cause irritation; Toxic by ingestion and skin absorption; [Sigma-Aldrich MSDS] See 1-Propanethiol.
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Acute Tox. 3 (100%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Regulatory information
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
1-Propanol, 3-mercapto-: ACTIVE
Propanol, mercapto-: ACTIVE
Applications
Uses3-Mercapto-1-propanol has been reported to be used as a label-free capacitive DNA detection system due to it’s terminating thiol end.
Uses3-Mercapto-1-propanol is used to produce hydrophilic SAMs. Also used as a Traceless Linker for Chemical and Enzymatic Synthesis of Oligosaccharides1
Upstream & downstream products
Downstream products
Related reactions
58 records
Compound notes
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