(8-Chloro-1-naphthylthio)acetic acid
Basic information
- CAS
129-94-2- Standard SMILES
O=C(O)CSc1cccc2cccc(Cl)c12- InChIKey
WPNAGQJVWAFQJV-UHFFFAOYSA-N- Molecular formula
- C12H9ClO2S
- Average molar mass
- 252.72 g/mol
- Monoisotopic mass
- 252.0011784
Names & identifiers
- Preferred name
- (8-Chloro-1-naphthylthio)acetic acid
- IUPAC
- 2-(8-chloronaphthalen-1-yl)sulfanylacetic acid
- English name
- 2-(8-Chloro-1-naphthylthio)acetic acid
- Molecular formula
- C12H9ClO2S
- Molecular weight
- 252.72
Names & synonyms
(8-Chloro-1-naphthylthio)acetic acid2-(8-chloronaphthalen-1-yl)sulfanylacetic acid2-[(8-chloronaphthalen-1-yl)sulfanyl]acetic acid2-[(8-chloro-1-naphthyl)thio]acetic acidAcetic acid, 2-[(8-chloro-1-naphthalenyl)thio]-876R49VV2HEINECS 204-971-3DTXSID301560292-((8-CHLORO-1-NAPHTHYL)THIO)ACETIC ACID2-((8-CHLORO-1-NAPHTHALENYL)THIO)ACETIC ACID2-((8-CHLORONAPHTHALEN-1-YL)SULFANYL)ACETIC ACIDACETIC ACID, 2-((8-CHLORO-1-NAPHTHALENYL)THIO)-
Show more names
[(8-Chloro-1-naphtyl)thio]acetic acid8-CHLORO-1-NAPTHYL MERCAPTO ACETIC ACID8-CHLORO-1-NAPHTHYL MERCAPTO ACETIC ACID(8-Chloro-1-naphthylthio)acetic Acid >(8-chloro-[1]naphthylsulfanyl)-acetic acid(8-Chloro-naphthalen-1-ylsulfanyl)-acetic acid
2-[(8-Chloro-1-naphthalenyl)thio]acetic acidRefChem:69793DTXCID6078520204-971-3129-94-22-(8-CHLORO-1-NAPHTHYLTHIO)ACETIC ACID2-((8-Chloronaphthalen-1-yl)thio)acetic acidMFCD00043901
Database identifiers
- CAS
129-94-2- PubChem CID
- 67219
- DTXSID
DTXSID30156029- UNII
- 876R49VV2H
- EC Number
- 204-971-3
- Nikkaji
- J184.371K
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Melting point
- 155 °C · 155 °C
- Boiling point
- 450.1 · 450.1±25.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- solubility
- soluble in Dimethylformamide
- form
- powder to crystal
- pka
- 3.58 · 3.58±0.30(Predicted)
- color
- Light orange to Yellow to Green
- CAS DataBase Reference
- 129 · 129-94-2(CAS DataBase Reference)
- FDA UNII
- 876 R49VV2H · 876R49VV2H
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2930909899
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
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Related reactions
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Compound notes
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