3,4-Dichlorophenylacetic acid

HCID 79874CAS 5807-30-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)Cc1ccc(Cl)c(Cl)c1
InChIKey: ZOUPGSMSNQLUNW-UHFFFAOYSA-N
Molecular formula: C8H6Cl2O2
Average molar mass: 205.03 g/mol
Monoisotopic mass: 203.97448479

Names & identifiers

Preferred name: 3,4-Dichlorophenylacetic acid
IUPAC: 2-(3,4-dichlorophenyl)acetic acid
English name: 3,4-Dichlorophenylacetic acid
Molecular formula: C8H6Cl2O2
Molecular weight: 205.04

Names & synonyms

3,4-Dichlorophenylacetic acid5807-30-7Benzeneacetic acid, 3,4-dichloro-3,4-dichlorobenzeneacetic acid713NZ1A32DEINECS 227-368-7NSC 132186NSC-132186UNII-713NZ1A32DDTXSID70206794ACETIC ACID, (3,4-DICHLOROPHENYL)-RefChem:91040

Show more names

RARECHEM AL BO 0123TIMTEC-BB SBB003501LABOTEST-BB LT004550493,4-DICHLOROBENZENE ACETIC ACID3,4-Dichlorophenylaceticacid,98%3,4-Dichlorophenylacetic Acid >

DTXCID00129285227-368-7InChI=1/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12ZOUPGSMSNQLUNW-UHFFFAOYSA-N2-(3,4-dichlorophenyl)acetic acid(3,4-dichlorophenyl)acetic acidMFCD000043332-(3,4-dichlorophenyl)ethanoic acid

Database identifiers

CAS: 5807-30-7
PubChem CID: 79874
DTXSID: DTXSID70206794
ChEMBL: CHEMBL3116309
UNII: 713NZ1A32D
EC Number: 227-368-7
Nikkaji: J43.137K

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Experimental & physicochemical properties

LogP2.9

Physicochemical properties

Melting point: 89 · 89-91 °C (lit.)
Boiling point: 294.45 °C · 294.45°C (rough estimate)
Density: 1.3806 · 1.3806 (rough estimate)
refractive index: 1.549 · 1.5490 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.99 · 3.99±0.10(Predicted)
color: White to Almost white
Water Solubility: Insoluble in water.
BRN: 1953781 · 1953781
InChI: 1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey: ZOUPGSMSNQLUNW-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(Cl)c(Cl)c1
CAS DataBase Reference: 5807 · 5807-30-7(CAS DataBase Reference)
FDA UNII: 713 NZ1A32D · 713NZ1A32D
NIST Chemistry Reference: 3 · 3,4-Dichlorophenylacetic acid(5807-30-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids

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 8 reports by companies from 5 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: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338

Chemistry & industry

Applications

UsesIt is used in the parallel solid phase synthesis of tetra substituted diethylenetriamines via selective amide alkylation and exhaustive reduction of N-acylated dipeptides.