Basic information
- Standard SMILES
Sc1ccc2ccccc2c1- InChIKey
RFCQDOVPMUSZMN-UHFFFAOYSA-N- Molecular formula
- C10H8S
- Average molar mass
- 160.24 g/mol
- Monoisotopic mass
- 160.03467126
Overview
2-Naphthalenethiol is a member of naphthalenes.
Names & identifiers
- Preferred name
- 2-Naphthalenethiol
- IUPAC
- naphthalene-2-thiol
- English name
- 2-Naphthalenethiol
- Molecular formula
- C10H8S
- Molecular weight
- 160.24
Names & synonyms
2-NAPHTHALENETHIOLNaphthalene-2-thiol91-60-12-Mercaptonaphthalene2-Thionaphthol2-Naphthyl mercaptanVulcamel TBNbeta-Naphthyl mercaptanbeta-Naphthalenethiolbeta-MercaptonaphthaleneFEMA No. 3314SZ5U1S741V
Show more names
rpa2RPA 22-CHLOROBENZENEMETHANETHIOLrpano.2renacit1usafcy-4Rpa no. 2
DTXSID1059028NSC-4749RefChem:477060DTXCID9048720202-082-5ThionaphtholRenacit 12-Naphthyl thiol
Database identifiers
- CAS
91-60-1- PubChem CID
- 7058
- DTXSID
DTXSID1059028- ChEBI
CHEBI:173688- UNII
- SZ5U1S741V
- EC Number
- 202-082-5
- Nikkaji
- J60.031H
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 133
Experimental & physicochemical properties
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
slightly
slightly soluble in water; soluble in alcohol and ether
(in ethanol)
Boiling Point
286.00 to 288.00 °C. @ 760.00 mm Hg
210.5 °C (100mm Hg)
Melting Point81 °C
Physical Description
Solid
crystals with disagreeable mercaptan-like odour
Physicochemical properties
- Melting point
- 79 · 79-81 °C (lit.)
- Boiling point
- 286 °C · 286 °C (lit.)
- Density
- 1.22 · 1.22
- refractive index
- 1.589 · 1.589-1.591
- FEMA
- 3314 · 3314 | 2-NAPHTHALENTHIOL
- FLAVIS Number
- 12.033 · 12.033 | Naphthalene-2-thiol
- Flash point
- 69 °C · 69 °C
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- diethyl ether: very soluble(lit.)
- form
- Powder
- pka
- 6 · 6+-.0.30(Predicted)
- color
- Almost white to cream
- Odor
- 0.1 % · at 0.10 % in propylene glycol. sulfurous rubbery meaty roasted woody creamy artichoke
- Odor Type
- sulfurous
- Water Solubility
- 34.4 mg/L · Soluble in alcohol, dipropylene glycol. Soluble in water 34.4 mg/L @ 25°C.
- Sensitive
- Air Sensitive
- Merck
- 14 · 14,6379
- JECFA Number
- 531 · 531
- BRN
- 636389 · 636389
- InChI
- 1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
- InChIKey
- RFCQDOVPMUSZMN-UHFFFAOYSA-N
- SMILES
- Sc1ccc2ccccc2c1
- LogP
- 3.75 · 3.75
- CAS DataBase Reference
- 91 · 91-60-1(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-NAPHTHALENTHIOL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 U1S741V · SZ5U1S741V
- NIST Chemistry Reference
- 2 · 2-Naphthalenethiol(91-60-1)
- EPA Substance Registry System
- 2 · 2-Naphthalenethiol (91-60-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301-H315-H319-H335-H302
- Precautionary statements
- 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-20/21/22
- Safety Statements
- 36 · 36/37
- RIDADR
- 3335 · UN 3335
- WGK Germany
- 3 · 3
- RTECS
- 3930000 · QK3930000
- F
- 13 · 13
- Hazard Note
- Harmful/Irritant
- TSCA
- TSCA listed
- HS Code
- 29309070 · 29309070
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 304 reports by companies from 3 notifications to the ECHA C&L Inventory.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: 2-Naphthalenethiol
2-Naphthalenethiol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
Safety data
- F
- 13
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- QK3930000
- ridadr
- UN 3335
- hs_code
- 29309070
- risk_code
- 22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301-H315-H319-H335-H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Naphthalenethiol: ACTIVE
Applications
Description2-Naphthalenthiol has a disagreeable mercaptan-like odor. May be prepared by catalytic hydrogenation of a sulfonic acid derivative of naphthalene; by reduction of naphthalenesulfonyl chloride with zinc.
Uses2-Thionaphthol was used in the preparation of cholesterol monolayer and multilayer Langmuir- Blodgett (LB) films. The magnetic resonance shift for a self-assembled monolayer of 2-naphthalenethiol was studied that suggested considerable promise in flexible and transparent photonic devices for biological and chemical sensing.
General DescriptionThe magnetic resonance shift for a self-assembled monolayer of 2-naphthalenethiol was studied that suggested considerable promise in flexible and transparent photonic devices for biological and chemical sensing.
Preparation methods
PreparationBy catalytic hydrogenation of a sulfonic acid derivative of naphthalene; by reduction of naphthalenesulfonyl chloride with zinc.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: 2-Naphthalenethiol is a member of naphthalenes.
Related reactions
80 records
Linked notes
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