Basic information
- CAS
3967-53-1- Standard SMILES
COC(=O)C(CO)c1ccccc1- InChIKey
OLEWRQVKIUHEJP-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Names & identifiers
- Preferred name
- Methyl 3-hydroxy-2-phenylpropanoate
- IUPAC
- methyl 3-hydroxy-2-phenylpropanoate
- English name
- α-(Hydroxymethyl)benzenacetic acid methyl ester
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
methyl 3-hydroxy-2-phenylpropanoateRefChem:815495861-179-6Methyl tropate3967-53-1MFCD09753766Benzeneacetic acid, alpha-(hydroxymethyl)-, methyl estermethyl 3-hydroxy-2-phenylpropionateIpratropium Bromide Impurity 33DTXSID20286127Benzeneacetic acid, a-(hydroxymethyl)-, methyl esterA-(HYDROXYMETHYL)BENZENACETIC ACID METHYL ESTER
Show more names
methyl 3-hydroxy-2-phenyl-propanoate3-hydroxy-2-phenyl-propionic acid methyl esterCarteolol Impurity 5(Carteolol EP Impurity E )α-(Hydroxymethyl)benzenacetic acid methyl ester3-hydroxy-2-phenylpropanoateTropic acid methyl esterBenzeneacetic acid, α-(hydroxymethyl)-, methyl esterα-(Hydroxymethyl)benzenacetic acid methyl ester Methyl(1R, 3R, 5S) - 8,8 dimethyl-8-azabicyclo [3.2.1] octane-3-yl] - 3-hydroxy-2-phenylpropionate bromide
SY224842CS-0187753EN300-25988426Benzeneacetic acid, |A-(hydroxymethyl)-, methyl esterNSC43874Tropic acid methyl esterTropic acid, methyl esterMethyl tropate, AldrichCPR
Database identifiers
- CAS
3967-53-1- PubChem CID
- 239086
- DTXSID
DTXSID20286127- ChEMBL
CHEMBL3785478- EC Number
- 861-179-6
- Nikkaji
- J789.188A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- storage temp.
- Store at room temperature
- form
- solid
- Appearance
- White to off-white Solid-Liquid Mixture
- InChI
- 1S/C10H12O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
- InChIKey
- OLEWRQVKIUHEJP-UHFFFAOYSA-N
- SMILES
- COC(=O)C(CO)c1ccccc1
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
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, 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 CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers36 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
Related reactions
11 records
Compound notes
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