Basic information
- Standard SMILES
c1cnc2[nH]ccc2c1- InChIKey
MVXVYAKCVDQRLW-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.0530982
Names & identifiers
- Preferred name
- 1H-Pyrrolo(2,3-b)pyridine
- IUPAC
- 1H-pyrrolo[2,3-b]pyridine
- English name
- 2,3-Dihydro-1H-pyrrolo[2,3-b]pyridine
- Molecular formula
- C7H8N2
- Molecular weight
- 120.15
Names & synonyms
Show more names
Database identifiers
- CAS
10592-27-5、271-63-6- PubChem CID
- 9222
- DTXSID
DTXSID3075046- ChEMBL
CHEMBL389685- ChEBI
CHEBI:194830- UNII
- QX4465NR9T
- EC Number
- 205-981-0
- Nikkaji
- J49.676F
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
Kovats Retention Index
1192
1292;220.25;223.7
Physicochemical properties
- Melting point
- 78 · 78-83 °C
- Boiling point
- 114 °C/10mmHg · 114°C/10mmHg(lit.)
- Density
- 1.23 · 1.23
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 10.75 · 10.75±0.20(Predicted)
- form
- Powder
- color
- White
- Water Solubility
- Slightly soluble in water.
- λmax
- 306 nm · 306nm(Cyclohexane)(lit.)
- InChI
- 1S/C7H8N2/c1-2-6-3-5-9-7(6)8-4-1/h1-2,4H,3,5H2,(H,8,9)
- InChIKey
- ZFFYPGZDXUPKNK-UHFFFAOYSA-N
- SMILES
- C1Cc2cccnc2N1
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36
- Safety Statements
- 36 · 36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 71.4% (40 of 56) of all reports.
Danger
H302 (19.6%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (28.6%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (19.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H335 (25%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 40 of 56 reports by companies.;There are 5 notifications provided by 16 of 56 reports by companies with hazard statement code(s).;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
Regulatory information
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesIt can be used as pharmaceutical raw material and intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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