Basic information
- CAS
622-47-9- Standard SMILES
Cc1ccc(CC(=O)O)cc1- InChIKey
GXXXUZIRGXYDFP-UHFFFAOYSA-N- Molecular formula
- C9H10O2
- Average molar mass
- 150.17 g/mol
- Monoisotopic mass
- 150.06807956
Names & identifiers
- Preferred name
- p-Tolylacetic acid
- IUPAC
- 2-(4-methylphenyl)acetic acid
- English name
- 4-Methylphenylacetic acid
- Molecular formula
- C9H10O2
- Molecular weight
- 150.17
Names & synonyms
p-Tolylacetic acid622-47-94-Methylphenylacetic acid(4-Methylphenyl)acetic acid(p-Tolyl)acetic acidAcetic acid, (p-tolyl)-p-Tolyacetic acidEINECS 210-738-7NSC 65595BRN 2043528AI3-20876DTXSID80211238
Show more names
2-p-Tolylacetic acidTolylacetic acidp-TolylaceticASISCHEM D13361p-Tolylessigsure4-TOLYLACETIC ACIDRARECHEM AL BO 0137(p-tolyl)-aceticaci
4-09-00-01795 (Beilstein Handbook Reference)RefChem:169397DTXCID80133729210-738-7GXXXUZIRGXYDFP-UHFFFAOYSA-N2-(p-Tolyl)acetic acid2-(4-methylphenyl)acetic acidp-Methylphenylacetic acid
Database identifiers
- CAS
622-47-9- PubChem CID
- 248474
- DTXSID
DTXSID80211238- UNII
- E6YY73A4AE
- EC Number
- 210-738-7
- Nikkaji
- J74.796C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 134
Physicochemical properties
- Melting point
- 88 · 88-92 °C (lit.)
- Boiling point
- 265 · 265-267 °C (lit.)
- Density
- 1.0858 · 1.0858 (rough estimate)
- refractive index
- 1.5002 · 1.5002 (estimate)
- Flash point
- 265 · 265-267°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 1 · pK1:4.370 (25°C)
- form
- Fine Crystalline Powder
- color
- White
- BRN
- 2043528 · 2043528
- InChI
- InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
- InChIKey
- GXXXUZIRGXYDFP-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=C(C)C=C1
- CAS DataBase Reference
- 622 · 622-47-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 YY73A4AE · E6YY73A4AE
- NIST Chemistry Reference
- p-Tolylacetic acid(622-47-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- RTECS
- 7569000 · AJ7569000
- HazardClass
- IRRITANT
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
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 49 reports by companies from 9 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- AJ7569000
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Usesp-Tolylacetic acid is a reagent used in the preparation of quaternary amines and epithelial sodium channel inhibition in bronchial epithelium.
Preparation methods
PreparationThe main method for preparing 4-methylphenylacetic acid is through the hydrolysis of 4-methylphenylacetonitrile (p-tolueneacetonitrile). This method involves hydrolyzing 4-methylphenylacetonitrile under acidic or alkaline conditions to generate the corresponding carboxylic acid. This method is relatively simple to operate and easy to scale up for industrial production.
Upstream & downstream products
Downstream products
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Related reactions
1,958 records
Compound notes
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