Basic information
- CAS
1636-33-5- Standard SMILES
S=C=Nc1ccc2ccccc2c1- InChIKey
RTMXPNYHPHIDHX-UHFFFAOYSA-N- Molecular formula
- C11H7NS
- Average molar mass
- 185.25 g/mol
- Monoisotopic mass
- 185.02992022
Names & identifiers
- Preferred name
- 2-Naphthylisothiocyanate
- IUPAC
- 2-isothiocyanatonaphthalene
- English name
- 2-naphthylisothiocyanate
- Molecular formula
- C11H7NS
- Molecular weight
- 185.24
Names & synonyms
1636-33-52-Naphthyl isothiocyanate2-NaphthylisothiocyanateNaphthalene, 2-isothiocyanato-Isothiocyanic acid, 2-naphthyl esterbeta-Naphthylisothiocyanatebeta-Naphthyl isothiocyanateN2LP7A9XG2NSC-93938RefChem:9101322-Isothiocyanatonaphthalene.beta.-Naphthyl isothiocyanate
Show more names
MFCD00021601(R)-(-)-1-[(S)-2-Di-tert-butylphosphino)ferrocenyl]ethyldi-(4-trifluoromethylphenyl)phosphineUNII-N2LP7A9XG2Naphthalene,2-isothiocyanato-DTXSID30876634NSC 93938AI3-283382-naphthyl-isothiocyanate
Database identifiers
- CAS
1636-33-5- PubChem CID
- 74222
- DTXSID
DTXSID30876634- ChEMBL
CHEMBL1697702- UNII
- N2LP7A9XG2
- Nikkaji
- J126.357I
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
LogP4.34
Physicochemical properties
- Melting point
- 59 °C · 59 °C
- Boiling point
- 118 · 118-119 °C(Press: 0.1 Torr)
- Density
- 1.1142 · 1.1142 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Water Solubility
- 6.669 mg/L · 6.669mg/L(25 ºC)
- FDA UNII
- 2 LP7A9XG2 · N2LP7A9XG2
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
山东李比希生物医药科技有限公司17866677155 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
7 records
Compound notes
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