Q199 2-(8-Carboxyoctyl)-3-hydroxy-1,4-naphthoquinone
Basic information
- CAS
77634-56-1- Standard SMILES
O=C(O)CCCCCCCCC1=C(O)c2ccccc2C(=O)C1=O- InChIKey
PJGPHEMHXMNNGV-UHFFFAOYSA-N- Molecular formula
- C19H22O5
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.1467238
Names & identifiers
- Preferred name
- Q199 2-(8-Carboxyoctyl)-3-hydroxy-1,4-naphthoquinone
- IUPAC
- 9-(1-hydroxy-3,4-dioxonaphthalen-2-yl)nonanoic acid
- English name
- Q199 2-(8-carboxyoctyl)-3-hydroxy-1,4-naphthoquinone
- Molecular formula
- C19H22O5
- Molecular weight
- 330.38
Names & synonyms
77634-56-1RefChem:871179q199 2-(8-carboxyoctyl)-3-hydroxy-1,4-naphthoquinone661-715-79-(3-Hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)nonanoic acidAKOS0243411799-(3-hydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)nonanoic acid2-Naphthalenenonanoic acid, 1,4-dihydro-3-hydroxy-1,4-dioxo-
Database identifiers
- CAS
77634-56-1- PubChem CID
- 4191963
- EC Number
- 661-715-7
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 520
Physicochemical properties
- Melting point
- 124.5 · 124.5-125.5 °C(Solv: acetic acid (64-19-7))
- Boiling point
- 533.6 · 533.6±50.0 °C(Predicted)
- Density
- 1.254 · 1.254±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
- Symbol(GHS)
- 9 · GHS09,GHS06
- Signal word
- Danger
- Hazard statements
- 400 · H400-H319-H335-H301-H315
- Precautionary statements
- 273 · P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P310-P321-P330-P405-P501
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]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS09,GHS06
- Hazard statements
- H400-H319-H335-H301-H315
- Precautionary statements
- P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P310-P321-P330-P405-P501
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Related reactions
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Compound notes
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