Basic information
- CAS
6973-60-0- Standard SMILES
Cn1cccc1C(=O)O- InChIKey
ILAOVOOZLVGAJF-UHFFFAOYSA-N- Molecular formula
- C6H7NO2
- Average molar mass
- 125.13 g/mol
- Monoisotopic mass
- 125.04767846
Overview
structure in first source
Names & identifiers
- Preferred name
- 1-Methyl-2-pyrrolecarboxylic acid
- IUPAC
- 1-methylpyrrole-2-carboxylic acid
- English name
- N-Methylpyrrole-2-carboxylic acid
- Molecular formula
- C6H7NO2
- Molecular weight
- 125.13
Names & synonyms
1-Methyl-2-pyrrolecarboxylic acidRefChem:1638946973-60-01-Methyl-1H-pyrrole-2-carboxylic acidN-Methylpyrrole-2-carboxylic acid1-Methylpyrrole-2-carboxylic acid1H-Pyrrolecarboxylic acid, methyl-1H-Pyrrole-2-carboxylic acid, 1-methyl-MFCD00003088SBR5D3SAQ7SCHEMBL335459NSC-40289
Show more names
BUTTPARK 52\04-44TIMTEC-BB SBB004270RARECHEM AL BE 00841-Methyl-2-Pyrrolecarboxylic2-Carboxy-1-methyl-1H-pyrroleN-Methylpyrrole-2-carboxylicaci
1-methyl-1H-pyrrole-2-caroxylic acidM2161EN300-17174AI-942/25034255F8880-3785NSC40289EINECS 230-217-8UNII-SBR5D3SAQ7
Database identifiers
- CAS
6973-60-0- PubChem CID
- 81453
- DTXSID
DTXSID70220031- UNII
- SBR5D3SAQ7
- EC Number
- 230-217-8
- Nikkaji
- J236.379H
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 136 · 136-138 °C(lit.)
- Boiling point
- 232.57 °C · 232.57°C (rough estimate)
- Density
- 1.25 · 1.2500 (rough estimate)
- refractive index
- 1.489 · 1.4890 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Powder
- pka
- 4.11 · 4.11±0.10(Predicted)
- color
- Beige to brown-gray
- BRN
- 115703 · 115703
- InChI
- 1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)
- InChIKey
- ILAOVOOZLVGAJF-UHFFFAOYSA-N
- SMILES
- Cn1cccc1C(O)=O
- CAS DataBase Reference
- 6973 · 6973-60-0(CAS DataBase Reference)
- FDA UNII
- 5 D3SAQ7 · SBR5D3SAQ7
- NIST Chemistry Reference
- -2 · N-methylpyrrole-2-carboxylic acid(6973-60-0)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- target organs
- Respiratory system
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-37-26
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (10%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses1-Methylpyrrole-2-carboxylic acid is used for thermochemical and computational studies of 1-Methyl-2-pyrrolecarboxylic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
80 records
Compound notes
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