(2-Methyl-1,3-thiazol-4-yl)acetic acid
Basic information
- CAS
13797-62-1- Standard SMILES
Cc1nc(CC(=O)O)cs1- InChIKey
RJCFWJNYLJRLRC-UHFFFAOYSA-N- Molecular formula
- C6H7NO2S
- Average molar mass
- 157.19 g/mol
- Monoisotopic mass
- 157.01974964
Overview
2-(2-Methyl-1,3-thiazol-4-yl)acetic acid is a member of thiazoles.
Names & identifiers
- Preferred name
- (2-Methyl-1,3-thiazol-4-yl)acetic acid
- IUPAC
- 2-(2-methyl-1,3-thiazol-4-yl)acetic acid
- English name
- (2-Methyl-thiazol-4-yl)-acetic acid
- Molecular formula
- C6H7NO2S
- Molecular weight
- 157.19
Names & synonyms
13797-62-1(2-methyl-1,3-thiazol-4-yl)acetic acidDTXSID90357595RefChem:206144DTXCID80308652640-771-62-(2-Methylthiazol-4-yl)acetic acid(2-Methyl-thiazol-4-yl)-acetic acid2-(2-methyl-1,3-thiazol-4-yl)acetic acid4-THIAZOLEACETIC ACID, 2-METHYL-MFCD02669593(2-methylthiazol-4-yl)acetic acid
Show more names
IFLAB-BB F0848-01522-(2-methyl-4-thiazolyl)acetate2-(2-methyl-4-thiazolyl)acetic acid4-(Carboxymethyl)-2-methyl-1,3-thiazole
F0848-0152AKOS BBS-00007904SCHEMBL856450orb3029893CHEBI:194854RJCFWJNYLJRLRC-UHFFFAOYSA-NCHEMBRDG-BB 4400881Fr16609
Database identifiers
- CAS
13797-62-1- PubChem CID
- 854632
- DTXSID
DTXSID90357595- ChEBI
CHEBI:194854- EC Number
- 640-771-6
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Melting point
- 125 · 125-126 °C
- Boiling point
- 304.9 · 304.9±17.0 °C(Predicted)
- Density
- 1.356 · 1.356±0.06 g/cm3(Predicted)
- pka
- 4.79 · 4.79±0.10(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319
- Precautionary statements
- 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
- HS Code
- 2934100090 · 2934100090
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
Warning
H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2934100090
- risk_code
- 22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Hazard statements
- H301+H311+H331-H315-H319
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Chemistry & industry
Additional notes
DefinitionChEBI: 2-(2-Methyl-1,3-thiazol-4-yl)acetic acid is a member of thiazoles.
Related reactions
8 records
Compound notes
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