Basic information
- CAS
130-00-7- Standard SMILES
O=C1Nc2cccc3cccc1c23- InChIKey
GPYLCFQEKPUWLD-UHFFFAOYSA-N- Molecular formula
- C11H7NO
- Average molar mass
- 169.18 g/mol
- Monoisotopic mass
- 169.05276384
Overview
structure in first source
Names & identifiers
- Preferred name
- benz(cd)indol-2(1H)-one
- IUPAC
- 1H-benzo[cd]indol-2-one
- English name
- Benz[cd]indol-2(1H)-one
- Molecular formula
- C11H7NO
- Molecular weight
- 169.18
Names & synonyms
Benz[cd]indol-2(1H)-one130-00-7NaphtholactamBenz(cd)indol-2(1H)-oneDTXSID5059610RefChem:561284DTXCID3033937204-973-4Benzo[cd]indol-2(1H)-oneNaphthostyril1,8-NaphtholactamNaftostiril
Show more names
1,8-NaphthaolactamBenzo[cd]indoL1,8-Naphthostyril-2(1H)-oneNAPHTHOLAS-G
2(1H)-Perinaphthazolone1h-benzo[cd]indol-2-oneMFCD00009748NSC 250941-Naphthalenecarboxylic acid, 8-amino-, lactam2(1H)-peri-NaphthazoloneBenz[cd]indole-2(1H)-onebenz[cd]-indol-2(1H)-one
Database identifiers
- CAS
130-00-7- PubChem CID
- 67222
- DTXSID
DTXSID5059610- ChEMBL
CHEMBL217045- EC Number
- 204-973-4
- Nikkaji
- J10.019F
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Melting point
- 173 · 173-178 °C(lit.)
- Boiling point
- 298.46 °C · 298.46°C (rough estimate)
- Density
- 1.1616 · 1.1616 (rough estimate)
- vapor pressure
- 0.61 · 0.61-7.2Pa at 100-130℃
- refractive index
- 1.49 · 1.4900 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 25 mg/mL, · methanol: soluble25mg/mL, clear to slightly hazy, yellow to brown
- pka
- 13.27 · 13.27±0.20(Predicted)
- form
- Powder
- color
- Light orange to Yellow to Green
- InChI
- InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)
- InChIKey
- GPYLCFQEKPUWLD-UHFFFAOYSA-N
- SMILES
- N1C2=C3C(C=CC=C3C1=O)=CC=C2
- LogP
- 2.5 at · 2.5 at 24℃ and pH6.6
- CAS DataBase Reference
- 130 · 130-00-7(CAS DataBase Reference)
- EPA Substance Registry System
- -2 · Benz[cd]indol-2(1H)-one (130-00-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312+P330-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 24 · 24/25
- WGK Germany
- 2 · 2
- RTECS
- 3202000 · DE3202000
- TSCA
- TSCA listed
- HS Code
- 29337900 · 29337900
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 · mammal (species unspecified),LD50,oral,2700mg/kg (2700mg/kg),BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 82, 1986.
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (91.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 07-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/12577
Hazard Classes and CategoriesAcute Tox. 4 (91.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DE3202000
- hs_code
- 29337900
- Toxicity
- mammal (species unspecified),LD50,oral,2700mg/kg (2700mg/kg),BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 82, 1986.
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenz[cd]indol-2(1H)-one: ACTIVE
Applications
Uses• ;Reactant in photo-Fries rearrangement1• ;Reactant in preparation of potential antitumor agents2• ;Reactant in synthesis of inhibitors of thymidylate synthase3
UsesBenz[cd]indol-2(1H)-one was used in the synthesis of 2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide analog, novel Mycobacterium protein tyrosine phosphatase B (mPTPB) inhibitor.
General DescriptionBenz[cd]indol-2(1H)-one is also referred as naphtholactam.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
20 records
Compound notes
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