3-(2-Naphthylthio)propionic acid
Basic information
- CAS
1141-45-3- Standard SMILES
O=C(O)CCSc1ccc2ccccc2c1- InChIKey
XMQJAJQNGNSZFY-UHFFFAOYSA-N- Molecular formula
- C13H12O2S
- Average molar mass
- 232.3 g/mol
- Monoisotopic mass
- 232.05580079
Names & identifiers
- Preferred name
- 3-(2-Naphthylthio)propionic acid
- IUPAC
- 3-naphthalen-2-ylsulfanylpropanoic acid
- English name
- 3-(2-Naphthylthio)propionic acid
- Molecular formula
- C13H12O2S
- Molecular weight
- 232.3
Names & synonyms
3-(2-Naphthylthio)propionic acid1141-45-3DTXSID80333767RefChem:273860DTXCID90284857XMQJAJQNGNSZFY-UHFFFAOYSA-N3-(Naphthalen-2-ylthio)propanoic acid3-(naphthalen-2-ylsulfanyl)propanoic acid3-naphthalen-2-ylsulfanylpropanoic acid3-(2-Naphthylsulfanyl)propanoic acidPropanoic acid, 3-(2-naphthalenylthio)-3-(2-naphthylthio)propanoic acid
Show more names
3-(2-Naphtylthio)propionic acid3-(2-Naphthylmercapto)propionic acid
Maybridge3_005839Oprea1_787951SCHEMBL3499810HMS1447J093-(Naphthalen-2-ylthio)propanoicacidAKOS000129219CCG-2448673-(2-Naphthylsulfanyl)propanoic acid #
Database identifiers
- CAS
1141-45-3- PubChem CID
- 517992
- DTXSID
DTXSID80333767- EC Number
- 159-579-4
- Nikkaji
- J308.997E
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 104 · 104-106°C
- Boiling point
- 232 °C · 232 °C(Press: 12 Torr)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 4.29 · 4.29±0.10(Predicted)
- BRN
- 2558498 · 2558498
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Suppliers
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Related reactions
1 records
Compound notes
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