Basic information
- CAS
571-60-8- Standard SMILES
Oc1ccc(O)c2ccccc12- InChIKey
PCILLCXFKWDRMK-UHFFFAOYSA-N- Molecular formula
- C10H8O2
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.0524295
Overview
Naphthalene-1,4-diol is a naphthalenediol and a naphthohydroquinone.
Names & identifiers
- Preferred name
- 1,4-Naphthalenediol
- IUPAC
- naphthalene-1,4-diol
- English name
- 1,4-Dihydroxynaphthalene
- Molecular formula
- C10H8O2
- Molecular weight
- 160.17
Names & synonyms
1,4-DihydroxynaphthaleneNaphthalene-1,4-diol571-60-81,4-NAPHTHALENEDIOL1,4-NaphthohydroquinoneNaphthohydroquinoneHydronaphthoquinone1,4-Naphthoquinolalpha-NaphthoquinhydroneAML1P6T42CCCRIS-7897DTXSID5060350
Show more names
1,4-NDO1.4-Dihydroxyn1,4-NAPTHALENEDIOLNaphthalin-1,4-diol
CHEBI:34063RefChem:416973DTXCID0042165CHEBI:51475209-336-4C10H8O2EINECS 209-336-41,4-Naphththalenediol
Database identifiers
- CAS
571-60-8- PubChem CID
- 11305
- DTXSID
DTXSID5060350- ChEMBL
CHEMBL206816- ChEBI
CHEBI:34063- UNII
- AML1P6T42C
- EC Number
- 209-336-4
- Nikkaji
- J6.537D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
SpringerMaterials PropertiesAngular frequency
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP2.24
Physicochemical properties
- Melting point
- 191 · 191-192 °C (dec.)
- Boiling point
- 246.06 °C · 246.06°C (rough estimate)
- Density
- 1.0924 · 1.0924 (rough estimate)
- refractive index
- 1.5178 · 1.5178 (estimate)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 1 · pK1:9.37;pK2:10.93 (26°C，μ=0.65)
- form
- crystals
- color
- Grey
- Water Solubility
- slightly soluble
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 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 CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 8-10-16-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- QJ4730000
- hs_code
- 2921450090
- risk_code
- 22-37/38-41-43-36/37/38-25
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,T
- safety_code
- 26-39-45-36/37/39-28A-24
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335-H412
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P273-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information1,4-Naphthalenediol: ACTIVE
Applications
Uses1,4-Dihydroxynaphthalene is frequently used in organic synthesis as a reagent. In particular, it is used in the synthesis of a pH independent and cell permeant fluorescent dye, a hydroxyl regioisomeric 3'',4''-benzorhodol, which can be used as a fluorescent chemosensor and biomarker for biological applications.
Upstream & downstream products
Upstream raw materials
Related reactions
21 records
Compound notes
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