Basic information
- CAS
233-34-1- Standard SMILES
c1ccc2c(c1)ccc1cc[nH]c12- InChIKey
HIYWOHBEPVGIQN-UHFFFAOYSA-N- Molecular formula
- C12H9N
- Average molar mass
- 167.21 g/mol
- Monoisotopic mass
- 167.07349929
Names & identifiers
- Preferred name
- 1H-Benzo(g)indole
- IUPAC
- 1H-benzo[g]indole
- English name
- 1H-Benzo(g)indole
- Molecular formula
- C12H9N
- Molecular weight
- 167.21
Names & synonyms
1H-Benzo[g]indole1H-BENZO(G)INDOLERefChem:438148622-621-11H-Benz[g]indole233-34-11H-Benz(g)indolebenzoindoleNSC 1536871-H-Benzo[g]indole1H-Benzo[g]indole, 97%SCHEMBL305400
Show more names
6,7-Benzindole1H-Benzo[g]indole 97%1H-Benz[g]indole 6,7-Benzindole NSC 153687
DTXSID3075202MFCD02668148AS-0625BenzindoleCS-0206927BenzindoAMY37910NSC153687
Database identifiers
- CAS
233-34-1- PubChem CID
- 98617
- DTXSID
DTXSID3075202- EC Number
- 622-621-1
- Nikkaji
- J38.208F
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 15.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 180 · 180-184 °C
- Boiling point
- 371.1 · 371.1±11.0 °C(Predicted)
- Density
- 1.229 · 1.229±0.06 g/cm3(Predicted)
- pka
- 17 · 17.00±0.30(Predicted)
- form
- solid
- InChI
- InChI=1S/C12H9N/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11/h1-8,13H
- InChIKey
- HIYWOHBEPVGIQN-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC3=CC=CC=C32)C=C1
- EPA Substance Registry System
- 1 H-Benz[g]indole · 1H-Benz[g]indole (233-34-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn
- safety_code
- 26
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H318
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1
- Precautionary statements
- P280-P301+P310+P330-P305+P351+P338+P310
Chemistry & industry
Applications
UsesReactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators
Suppliers31 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
苏州奥佰医药科技有限公司1483287082 19962651230 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
凯曦（武汉）生物科技有限公司18086025538 · [email protected]
西安美科生物科技有限公司029-18710438009 18710438009 · [email protected]
Aladdin Scientific[email protected]
武汉萘星光电科技有限公司13407122362 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
苏州启航生物科技有限公司18151111370
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
上海敏寒医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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