Basic information
- Standard SMILES
O=C=Nc1ccc2ccccc2c1- InChIKey
XIXJQNFTNSQTBT-UHFFFAOYSA-N- Molecular formula
- C11H7NO
- Average molar mass
- 169.18 g/mol
- Monoisotopic mass
- 169.05276385
Names & identifiers
- Preferred name
- 2-Naphthyl isocyanate
- IUPAC
- 2-isocyanatonaphthalene
- English name
- 2-Naphthyl isocyanate
- Molecular formula
- C11H7NO
- Molecular weight
- 169.18
Names & synonyms
Show more names
Database identifiers
- CAS
2243-54-1- PubChem CID
- 16718
- DTXSID
DTXSID00176956- UNII
- 9ZE6124VOI
- EC Number
- 218-815-7
- Nikkaji
- J95.523J
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 53 · 53-56 °C (lit.)
- Boiling point
- 83 °C/0.2 · 83 °C/0.2 mmHg (lit.)
- Density
- 1.1616 · 1.1616 (rough estimate)
- refractive index
- 1.49 · 1.4900 (estimate)
- form
- Chunks
- color
- White
- Water Solubility
- It hydrolyzes in water.
- Sensitive
- Moisture Sensitive
- InChI
- 1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
- InChIKey
- XIXJQNFTNSQTBT-UHFFFAOYSA-N
- SMILES
- O=C=Nc1ccc2ccccc2c1
- FDA UNII
- 9 ZE6124VOI · 9ZE6124VOI
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H315-H317-H319-H334-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-27-36/37/39-45
- RIDADR
- 3335 · UN 3335
- WGK Germany
- 3 · 3
- RTECS
- 7950000 · QJ7950000
- HazardClass
- IRRITANT
- HS Code
- 29291090 · 29291090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (90.9%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (90.9%): Harmful if inhaled [Warning Acute toxicity, inhalation];H334 (13.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- QJ7950000
- ridadr
- UN 3335
- hs_code
- 29291090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H317-H319-H334-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
Chemistry & industry
Applications
Uses2-Naphthyl Isocyanate is a genotoxicant.
General Description2-Naphthyl isocyanate is an aromatic isocyanate. It is formed during the rat liver microsome catalyzed oxidative metabolism of 2-naphthyl isothiocyanate.
Upstream & downstream products
Upstream raw materials
Suppliers40 total
Related reactions
Linked notes
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