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Basic information
- CAS
54845-40-8- Standard SMILES
COC(=O)C(O)c1cccc(OC)c1- InChIKey
WTOMYBNSWGVPAH-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Names & identifiers
- Preferred name
- Methyl 2-hydroxy-2-(3-methoxyphenyl)acetate
- IUPAC
- methyl 2-hydroxy-2-(3-methoxyphenyl)acetate
- English name
- α-Hydroxy-3-methoxybenzeneacetic acid methyl ester
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
methyl 2-hydroxy-2-(3-methoxyphenyl)acetate54845-40-8DTXSID20304436RefChem:814439DTXCID50255568865-388-3Methyl m-methoxymandelateMethyl-m-methoxymandelatealpha-Hydroxy-3-methoxybenzeneacetic acid methyl esterSCHEMBL2871628Benzeneacetic acid, .alpha.-hydroxy-3-methoxy-, methyl esterECA84540
Show more names
Methyl α-hydroxy-3-methoxybenzeneacetateα-Hydroxy-3-methoxybenzeneacetic acid methyl esterBenzeneacetic acid, α-hydroxy-3-methoxy-, methyl ester
Methyl 2-(3-methoxyphenyl)glycolateNSC165788AKOS011495544Methyl hydroxy(3-methoxyphenyl)acetateNSC-165788Methyl hydroxy(3-methoxyphenyl)acetate #DA-04973methyl2-hydroxy-2-(3-methoxyphenyl)acetate
Database identifiers
- CAS
54845-40-8- PubChem CID
- 296017
- DTXSID
DTXSID20304436- EC Number
- 865-388-3
- Nikkaji
- J102.156G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 312.5 · 312.5±32.0 °C(Predicted)
- Density
- 1.192 · 1.192±0.06 g/cm3(Predicted)
- pka
- 12.26 · 12.26±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers1 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
6 records
Compound notes
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