Basic information
- Standard SMILES
c1ccc2c(c1)Oc1ccccc1S2- InChIKey
GJSGGHOYGKMUPT-UHFFFAOYSA-N- Molecular formula
- C12H8OS
- Average molar mass
- 200.26 g/mol
- Monoisotopic mass
- 200.02958588
Overview
Yellowish-white solid. (NTP, 1992)
Names & identifiers
- Preferred name
- Phenoxathiin
- IUPAC
- phenoxathiine
- English name
- PHENOXATHIIN
- Molecular formula
- C12H8OS
- Molecular weight
- 200.26
Names & synonyms
Show more names
Database identifiers
- CAS
262-20-4- PubChem CID
- 9217
- DTXSID
DTXSID4024937- ChEMBL
CHEMBL82492- UNII
- BJC51V8XW8
- EC Number
- 205-975-8
- Nikkaji
- J5.445C
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 34.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 52 · 52-56 °C(lit.)
- Boiling point
- 150 · 150-152 °C5 mm Hg(lit.)
- Density
- 1.278 · 1.278
- refractive index
- 1.609 · 1.6090 (estimate)
- Flash point
- 150 · 150-152°C/5mm
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- Plates from MeOH
- BRN
- 143232 · 143232
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
- InChI
- InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
- InChIKey
- GJSGGHOYGKMUPT-UHFFFAOYSA-N
- SMILES
- C1=C2C(OC3=C(S2)C=CC=C3)=CC=C1
- CAS DataBase Reference
- 262 · 262-20-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 51 V8XW8 · BJC51V8XW8
- EPA Substance Registry System
- Phenoxathiin (262-20-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- 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
- 24 · 24/25
- WGK Germany
- 3 · 3
- RTECS
- 6825000 · SP6825000
- F
- 10 · 10-23
- TSCA
- TSCA listed
- HS Code
- 29349990 · 29349990
- Toxicity
- 50 ipr-mus: · LD50 ipr-mus: 200 mg/kg NTIS** AD277-689
Safety & regulation
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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phenoxathiin
Phenoxathiin: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: You should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Safety data
- F
- 10-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SP6825000
- hs_code
- 29349990
- Toxicity
- LD50 ipr-mus: 200 mg/kg NTIS** AD277-689
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
Applications
General DescriptionYellowish-white solid.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Related reactions
Linked notes
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