Basic information
- CAS
621-37-4- Standard SMILES
O=C(O)Cc1cccc(O)c1- InChIKey
FVMDYYGIDFPZAX-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734412
Overview
3-hydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It is functionally related to an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.
Names & identifiers
- Preferred name
- 3'-Hydroxyphenylacetic acid
- IUPAC
- 2-(3-hydroxyphenyl)acetic acid
- English name
- 3-Hydroxyphenylacetic acid
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
3-Hydroxyphenylacetic acid621-37-42-(3-hydroxyphenyl)acetic acid(3-Hydroxyphenyl)acetic acid3-Hydroxybenzeneacetic acid(m-Hydroxyphenyl)acetic acidBenzeneacetic acid, 3-hydroxy-Acetic acid, (m-hydroxyphenyl)-K59Z6Z8REFCHEBI:17445DTXSID90211148NSC-14360
Show more names
NSC 14360Valine Impurity 723-(Carboxymethyl)phenolBetween the hydroxy acid3-HYDROXYPHENOLACETICACID3-Hdroxyphenylacetic acid3-hydroxy-benzeneaceticaci
HMDB004403'-HYDROXYPHENYLACETIC ACIDmeta-hydroxyphenylacetic acidRefChem:502526DTXCID90133639210-684-4M-HYDROXYPHENYLACETIC ACID3-Hydroxyphenylacetate
Database identifiers
- CAS
621-37-4- PubChem CID
- 12122
- DTXSID
DTXSID90211148- ChEMBL
CHEMBL190035
Properties
Computed structural properties
- XLogP
- 0.9
- 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
LogP0.85
Solubility1000.0 mg/mL
Melting Point129 °C
Physical DescriptionSolid
Collision Cross Section135.74 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 129 · 129-133 °C(lit.)
- Boiling point
- 234.6 °C · 234.6°C (rough estimate)
- Density
- 1.2143 · 1.2143 (rough estimate)
- refractive index
- 1.4945 · 1.4945 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 1000 g/l · 1000g/l
- pka
- 4.21 · 4.21±0.10(Predicted)
Safety & regulation
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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information(3-Hydroxyphenyl)-acetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29182990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- 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
Chemistry & industry
Pharmacology
Metabolism/Metabolites3-hydroxyphenylacetic acid has known human metabolites that include 2-Phenylacetic acid.
Cellular LocationsCytoplasm
Applications
Uses3-Hydroxyphenylacetic Acid (cas# 621-37-4) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
136 records
Compound notes
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