Basic information
- Standard SMILES
O=Cc1c[nH]c2cc(Br)ccc12- InChIKey
WCCLQCBKBPTODV-UHFFFAOYSA-N- Molecular formula
- C9H6BrNO
- Average molar mass
- 224.05 g/mol
- Monoisotopic mass
- 222.96328
Names & identifiers
- Preferred name
- 6-Bromoindole-3-carbaldehyde
- IUPAC
- 6-bromo-1H-indole-3-carbaldehyde
- English name
- 6-Bromoindole-3-carboxaldehyde
- Molecular formula
- C9H6BrNO
- Molecular weight
- 224.05
Names & synonyms
6-bromoindole-3-carbaldehydeRefChem:1043326-Bromo-1H-indole-3-carbaldehyde17826-04-96-Bromoindole-3-carboxaldehyde1H-Indole-3-carboxaldehyde, 6-bromo-6-Bromo-3-formylindoleMFCD00792689CHEMBL33582296-bromo-1H-indol-3-carbaldehyde6-Bromoindole-3-carboxaldehyde, 97%CS-W013077
Show more names
6-broMo-3-carboxaldehyde6-BROMO-3-FORMYL-1H-INDOLE6-Bromoindole-3-carboxaldehyde >6-BROMO-1H-INDOLE-3-CARBOXALDEHYDE6-Aminoindole-3-carboxaldehyde Factory6-Bromo-1H-indole-3-carbaldehyde, 6-Bromo-3-formylindole
AB07122AC-18164SY017962Z916010012Methyl 7-benzyloxyindole-2-carboxylateMFCD0079orb2940310SCHEMBL1081911
Database identifiers
- CAS
17826-04-9- PubChem CID
- 2794830
- DTXSID
DTXSID10383452- ChEMBL
CHEMBL3358229- ChEBI
CHEBI:206959- EC Number
- 627-477-3
- Nikkaji
- J1.461.143F
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 202 · 202-206 °C
- Boiling point
- 395.6 · 395.6±22.0 °C(Predicted)
- Density
- 1.727 · 1.727±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 14.57 · 14.57±0.30(Predicted)
- form
- Solid
- color
- Light yellow to Brown
- InChI
- 1S/C9H6BrNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
- InChIKey
- WCCLQCBKBPTODV-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1c[nH]c2cc(Br)ccc12
- CAS DataBase Reference
- 17826 · 17826-04-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36-36/37/39-22
- RIDADR
- 2811 · UN2811
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful
- HazardClass
- 6.1 · 6.1
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN2811
- hs_code
- 29339900
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 26-36-36/37/39-22
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses6-Bromoindole-3-carboxaldehyde, also known as 6-Bromo-1H-indole-3-carbaldehyde, is a halogenated reagent used in the synthesis of indoles and their derivatives. It is also a biochemical reagent used in life science related research.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
Definition6-bromoindole-3-carboxaldehyde is a member of indoles.
Related reactions
12 records
Linked notes
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