Basic information
- CAS
7620-46-4- Standard SMILES
S=C=Nc1c2ccccc2nc2ccccc12- InChIKey
NLSUMBWPPJUVST-UHFFFAOYSA-N- Molecular formula
- C14H8N2S
- Average molar mass
- 236.29 g/mol
- Monoisotopic mass
- 236.04081944
Names & identifiers
- Preferred name
- 9-Isothiocyanatoacridine
- IUPAC
- 9-isothiocyanatoacridine
- English name
- 9-ISOTHIOCYANATOACRIDINE*
- Molecular formula
- C14H8N2S
- Molecular weight
- 236.29
Names & synonyms
9-IsothiocyanatoacridineAcridine, 9-isothiocyanato-7620-46-4IsothiocyanatoacridineIsothiocyanic acid, 9-acridinyl ester2JVF6E5HQRNSC-218424DTXSID0064753RefChem:107980DTXCID1047863634-760-59-ISOTHIOCYANATOACRIDINE*
Show more names
9-isothiocyanato-acridin9-Isothiocyanatoacridine,99%9-ISOTHIOCYANATOACRIDINE 97+%
NSC 2184249-IsothiocyanatoacridinSCHEMBL135810SCHEMBL29548932NSC218424AKOS015898517
Database identifiers
- CAS
7620-46-4- PubChem CID
- 82090
- DTXSID
DTXSID0064753- UNII
- 2JVF6E5HQR
- EC Number
- 634-760-5
- Nikkaji
- J307.492G
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 57.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Melting point
- 131 · 131-132 °C
- Boiling point
- 449.7 · 449.7±18.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 3.03 · 3.03±0.10(Predicted)
- FDA UNII
- 2 JVF6E5HQR · 2JVF6E5HQR
- EPA Substance Registry System
- 9 · Acridine, 9-isothiocyanato- (7620-46-4)
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 334 · H334
- Precautionary statements
- 261 · P261-P285-P304+P341-P342+P311-P501
- Hazard Codes
- Xn
- Risk Statements
- 42 · 42
- Safety Statements
- 22 · 22-45
- WGK Germany
- 3 · 3
- F
- 10 · 10-21
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
Danger
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P271, P284, P304+P340, P342+P316, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；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
Hazard Classes and CategoriesResp. Sens. 1 (100%)
Safety data
- F
- 10-21
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 42
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 22-45
- Hazard statements
- H334
- Precautionary statements
- P261-P285-P304+P341-P342+P311-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcridine, 9-isothiocyanato-: INACTIVE
Suppliers2 total
天津希恩思生化科技有限公司400 638 7771 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
Related reactions
2 records
Compound notes
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