Basic information
- CAS
4780-79-4- Standard SMILES
OCc1cccc2ccccc12- InChIKey
PBLNHHSDYFYZNC-UHFFFAOYSA-N- Molecular formula
- C11H10O
- Average molar mass
- 158.2 g/mol
- Monoisotopic mass
- 158.07316494
Overview
(1-naphthyl)methanol is a naphthylmethanol that is methanol in which one of the hydrogens of the methyl group is replaced by a naphthalen-1-yl group. It has a role as a mouse metabolite.
Names & identifiers
- Preferred name
- 1-Naphthalenemethanol
- IUPAC
- naphthalen-1-ylmethanol
- English name
- 1-Naphthalenemethanol
- Molecular formula
- C11H10O
- Molecular weight
- 158.2
Names & synonyms
1-NAPHTHALENEMETHANOL4780-79-4naphthalen-1-ylmethanol1-Naphthylmethanol1-Hydroxymethylnaphthalene1-Menaphthyl alcohol1-Naphthylmethyl alcohol(1-naphthyl)methanol1-Naphthylenemethanolalpha-Naphthylcarbinolalpha-Naphthylmethanol4L2MEJ1Q34
Show more names
NaphthaleneMethanol1-menaphthylalcoholFC7H1-NaphthaLenemethanoL1-Naphtylmethanol1-Naphthylcarbinol1-phthalenemethanolRARECHEM AL BD 0090
NSC-5315CHEBI:38137DTXSID30197295hydroxymethylnaphthaleneRefChem:433185DTXCID40119786(naphthalen-1-yl)methanol;1-naphthylmethanol225-324-1
Database identifiers
- CAS
4780-79-4- PubChem CID
- 20908
- DTXSID
DTXSID30197295- ChEMBL
CHEMBL1288- ChEBI
CHEBI:38137- UNII
- 4L2MEJ1Q34
- EC Number
- 225-324-1
- Nikkaji
- J215A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 144
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Terbinafine
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP2.37
Physicochemical properties
- Melting point
- 61 · 61-63 °C (lit.)
- Boiling point
- 301 °C/715 · 301 °C/715 mmHg (lit.)
- Density
- 1.1039 · 1.1039
- refractive index
- 1.544 · 1.5440 (estimate)
- Flash point
- 301 °C/715mm · 301°C/715mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 14.22 · 14.22±0.10(Predicted)
- form
- Fine Crystalline Powder
- color
- Yellow
- BRN
- 2042532 · 2042532
- InChI
- InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
- InChIKey
- PBLNHHSDYFYZNC-UHFFFAOYSA-N
- SMILES
- C1(CO)=C2C(C=CC=C2)=CC=C1
- CAS DataBase Reference
- 4780 · 4780-79-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 L2MEJ1Q34 · 4L2MEJ1Q34
- NIST Chemistry Reference
- 1 · 1-Naphthalenemethanol(4780-79-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 24 · 24/25
- WGK Germany
- 2 · 2
- RTECS
- 8880000 · QJ8880000
- HS Code
- 29062990 · 29062990
- Storage Class
- 11 · 11 - Combustible Solids
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information1-Naphthalenemethanol: 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.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- rtecs
- QJ8880000
- hs_code
- 29062990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/Metabolites1-Nahthalenethanol is a known human metabolite of 1-Naphtaldehyde.
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
Uses1-Naphthalenemethanol was used to investigate UV photooxidation of 1-methylnaphthalene in the presence of dry or humid air.
General Description3′-Phosphoadenylyl sulfate dependent sulfation of 1-naphthalenemethanol catalyzed by isoenzyme of arylsulfotransferase has been studied. 1-Naphthalenemethanol is an intermediate photolysis product of 1-napthaleneacetic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: A naphthylmethanol that is methanol in which one of the hydrogens of the methyl group is replaced by a naphthalen-1-yl group.
Related reactions
53 records
Compound notes
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