Basic information
- Standard SMILES
O=C(O)Cc1ccccc1Cl- InChIKey
IUJAAIZKRJJZGQ-UHFFFAOYSA-N- Molecular formula
- C8H7ClO2
- Average molar mass
- 170.59 g/mol
- Monoisotopic mass
- 170.01345714
Names & identifiers
- Preferred name
- o-Chlorophenylacetic acid
- IUPAC
- 2-(2-chlorophenyl)acetic acid
- English name
- 2-Chlorophenylacetic acid
- Molecular formula
- C8H7ClO2
- Molecular weight
- 170.59
Names & synonyms
2-CHLOROPHENYLACETIC ACID2444-36-2o-Chlorophenylacetic acid(2-Chlorophenyl)acetic acidBenzeneacetic acid, 2-chloro-(o-Chlorophenyl)acetic acidAcetic acid, (o-chlorophenyl)-7BF49L8BR5CCRIS 8621NSC 4613NSC-4613EINECS 219-482-0
Show more names
2-(2-chlorophenyl)acetic acidOrtho Chloro Phenyl Acetic AcidOCPARARECHEM AL BO 01112-ChlorophenylaceticLABOTEST-BB LT00452739chlorophenylaceticacido-ChlorphenylessigsureGuanfacine Impurity 14
AI3-20877DTXSID50179194RefChem:855222DTXCID80101685Benzeneacetic acid, 2-chloro-(9CI)Acetic acid, (o-chlorophenyl)-(8CI)219-482-0InChI=1/C8H7ClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11
Database identifiers
- CAS
2444-36-2- PubChem CID
- 17124
- DTXSID
DTXSID50179194- UNII
- 7BF49L8BR5
- EC Number
- 219-482-0
- Nikkaji
- J62.891C
Properties
Computed structural properties
- XLogP
- 2
- 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
- 147
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 92 · 92-95 °C(lit.)
- Boiling point
- 145 °C · 145°C 5mm
- Density
- 1.2315 · 1.2315 (rough estimate)
- refractive index
- 1.566 · 1.5660 (estimate)
- Flash point
- 145 °C/5mm · 145°C/5mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 4.07 · 4.07(at 25℃)
- form
- Powder
- color
- White to light yellow
- BRN
- 1101523 · 1101523
- InChI
- InChI=1S/C8H7ClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- IUJAAIZKRJJZGQ-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC=C1Cl
- CAS DataBase Reference
- 2444 · 2444-36-2(CAS DataBase Reference)
- FDA UNII
- 7 BF49L8BR5 · 7BF49L8BR5
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 302 · P302+P352-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37-36
- WGK Germany
- 3 · 3
- F
- 13 · 13
- Hazard Note
- Irritant
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, 2-chloro-
2-Chlorophenylacetic 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
- F
- 13
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Chlorophenylacetic acid has been used in the synthesis of phenylacetoxy cellulosics and its halogenated derivatives.
General DescriptionAcidity constant (pKa) of 2-chlorophenylacetic acid in water has been evaluated.
Upstream & downstream products
Upstream raw materials
Downstream products
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