Phthiocol
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Basic information
- CAS
483-55-6- Standard SMILES
CC1=C(O)c2ccccc2C(=O)C1=O- InChIKey
BGVCGTNXEKDVCB-UHFFFAOYSA-N- Molecular formula
- C11H8O3
- Average molar mass
- 188.18 g/mol
- Monoisotopic mass
- 188.04734411
Names & identifiers
- Preferred name
- Phthiocol
- IUPAC
- 4-hydroxy-3-methylnaphthalene-1,2-dione
- English name
- 2-hydroxy-3-methyl-1,4-naphthoquinone
- Molecular formula
- C11H8O3
- Molecular weight
- 188.18
Names & synonyms
Phthiocol483-55-62-Hydroxy-3-methyl-1,4-naphthoquinonePhthiokol2-Hydroxy-3-methylnaphthalene-1,4-dione3-Hydroxy-2-methyl-1,4-naphthoquinone2-Methyl-3-hydroxy-1,4-naphthoquinone2-hydroxy-3-methyl-1,4-dihydronaphthalene-1,4-dione4-hydroxy-3-methylnaphthalene-1,2-dione1,4-Naphthoquinone, 2-hydroxy-3-methyl-1,4-Naphthalenedione, 2-hydroxy-3-methyl-NSC11897
Show more names
Vitamin K1 Impurity 5Vitamin K1 Impurity 6Vitamin K1 Impurity 88Phytonadione Impurity 12Phytonadione 0.16 RRT Impurity2-Hydroxy-3-methyl-1,4-benzoquinone
NSC-118978R72C50E69EINECS 207-594-2NSC 11897BRN 1868473UNII-8R72C50E69Q 12122-HYDROXY-3-METHYL-1,4-NAPHTHALENEDIONE
Database identifiers
- CAS
483-55-6- PubChem CID
- 10221
- ChEMBL
CHEMBL158364- ChEBI
CHEBI:217584- UNII
- 8R72C50E69
- Nikkaji
- J2.386.294H、J5.987K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Melting point
- 173 · 173-174°
- Boiling point
- 283.17 °C · 283.17°C (rough estimate)
- Density
- 1.21 · 1.2100 (rough estimate)
- refractive index
- 1.631 · 1.6310 (estimate)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 5.21 · 5.21±0.10(Predicted)
- Appearance
- Yellow to brown Solid
- FDA UNII
- 8 R72C50E69 · 8R72C50E69
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Danger
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273-P391-P501
- Toxicity
- 100 mg/kg · LDLo intraperitoneal in chicken: 100mg/kg
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LDLo intraperitoneal in chicken: 100mg/kg
- Signal word
- Danger
- Symbol(GHS)
- GHS09
- Hazard statements
- H400
- REACH Registrations
- Active
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Upstream & downstream products
Downstream products
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Compound notes
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