2-(Hydroxymethyl)benzoic acid
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Basic information
- CAS
612-20-4- Standard SMILES
O=C(O)c1ccccc1CO- InChIKey
MGMNPSAERQZUIM-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734411
Names & identifiers
- Preferred name
- 2-(Hydroxymethyl)benzoic acid
- IUPAC
- 2-(hydroxymethyl)benzoic acid
- English name
- 2-(hydroxymethyl)benzoic acid
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
2-(HYDROXYMETHYL)BENZOIC ACID612-20-42-Hydroxymethylbenzoic acidUNII-KJ3Z1IJ8O32-Hydroxymethyl-benzoic acid2-methylolbenzoic acidKJ3Z1IJ8O3NSC-306382-(hydroxymethyl)-benzoic acidEINECS 210-298-6NSC 30638O-(HYDROXYMETHYL)BENZOIC ACID
Show more names
Olopatadine Impurity 2Butyphthalide impurity 79Butylphthalide Impurity 5Benzoic acid, 2-(hydroxyMethyl)-Alogliptin Benzoate Impurity16462-hydroxymethyl benzoic acid, 10 mM in DMSOEndogenous Metabolite,Inhibitor,2hydroxymethyl benzoic acid,2 hydroxymethyl benzoic acid,2-Hydroxymethyl benzoic acid,inhibit
O-CARBOXYBENZYL ALCOHOLa-Hydroxy-O-toluic acid, 8CIBenzyl alcohol 2-carboxylic acidDTXSID302100992-hydroxymethylbenzoateRefChem:847502-(hydroxymethyl)benzoateDTXCID80132590
Database identifiers
- CAS
612-20-4- PubChem CID
- 11920
- DTXSID
DTXSID30210099- UNII
- KJ3Z1IJ8O3
- EC Number
- 210-298-6
- Nikkaji
- J94.842J
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 144
Experimental & physicochemical properties
Solubility4.28 mg/mL at 20 °C
Melting Point127 - 128 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 139.5 · 139.5-140.5 °C
- Boiling point
- 333.9 · 333.9±17.0 °C(Predicted)
- Density
- 1.314 · 1.314±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Solid
- pka
- 3.84 · 3.84±0.10(Predicted)
- color
- White to off-white
- InChI
- InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)
- InChIKey
- MGMNPSAERQZUIM-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC=C1CO
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]
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)
Aggregated GHS information provided per 2 reports by companies from 1 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
- 2918199890
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses2-Hydroxymethyl benzoic acid is an endogenous metabolite.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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