p-Methylphenoxyacetic acid

HCID 70329

Notes Reactions

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Basic information

CAS: 940-64-7
Standard SMILES: Cc1ccc(OCC(=O)O)cc1
InChIKey: SFTDDFBJWUWKMN-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: p-Methylphenoxyacetic acid
IUPAC: 2-(4-methylphenoxy)acetic acid
English name: (4-METHYLPHENOXY)ACETIC ACID
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

(4-Methylphenoxy)acetic acid940-64-72-(4-methylphenoxy)acetic acidp-Methylphenoxyacetic acidacetic acid, (4-methylphenoxy)-WWY23322IK2-p-tolyloxyacetic acidNSC 38176Acetic acid, 2-(4-methylphenoxy)-EINECS 213-374-7NSC-38176P-(TOLYLOXY)ACETIC ACID

Show more names

AKOS BC-2692AKOS BB/0041AKOS BBS-00003725IFLAB-BB F1924-0029RARECHEM AL BO 0662p-Toloxyacetic acidP-TOLYLOXY-ACETIC ACID2-(4-methylphenoxy)acetate

DTXSID70240193ACETIC ACID, (P-TOLYLOXY)-RefChem:858131DTXCID70162684213-374-7InChI=1/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,114-Methylphenoxyacetic acid2-(p-tolyloxy)acetic acid

Database identifiers

CAS: 940-64-7
PubChem CID: 70329
DTXSID: DTXSID70240193
ChEMBL: CHEMBL3249299
UNII: WWY23322IK
EC Number: 213-374-7
Nikkaji: J25.168B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 148

Experimental & physicochemical properties

LogP1.95

Physicochemical properties

Melting point: 140 · 140-142 °C (lit.)
Boiling point: 297.2 · 297.2±15.0 °C(Predicted)
Density: 1.179 · 1.179±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystalline Powder
pka: 1 · pK1:3.215 (25°C)
color: Slightly beige
λmax: 222 nm · 222nm(EtOH)(lit.)
BRN: 2047591 · 2047591
InChI: 1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: SFTDDFBJWUWKMN-UHFFFAOYSA-N
SMILES: Cc1ccc(OCC(O)=O)cc1
CAS DataBase Reference: 940 · 940-64-7(CAS DataBase Reference)
FDA UNII: 23322 IK · WWY23322IK
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.