CAS 19094-56-5 2-Chloro-5-iodobenzoic acid (HCID 519638)

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Basic information

CAS: 19094-56-5
Standard SMILES: O=C(O)c1cc(I)ccc1Cl
InChIKey: GEBYSTBEDVQOTK-UHFFFAOYSA-N
Molecular formula: C7H4ClIO2
Average molar mass: 282.46 g/mol
Monoisotopic mass: 281.89445505

Names & identifiers

Preferred name: 2-Chloro-5-iodobenzoic acid
IUPAC: 2-chloro-5-iodobenzoic acid
English name: 2-Chloro-5-iodobenzoic acid
Molecular formula: C7H4ClIO2
Molecular weight: 282.46

Names & synonyms

2-Chloro-5-iodobenzoic acid19094-56-5DTXSID00334099EC 606-224-0RefChem:86293DTXCID10285189606-224-0GEBYSTBEDVQOTK-UHFFFAOYSA-NBenzoic acid, 2-chloro-5-iodo-MFCD000797315-iodo-2-chlorobenzoic acid2-Chloro-5-iodobenzoicacid

Show more names

SOTA-011BUTTPARK 100\01-43Englitin Impurity 13Chloro-5-iodobenzoicA3-Oxetanol,9-ethynyl-Dagliar Net Impurity 692-Chloro-5-iodobenoicacid2-Chloro-5-Iodbenzoic acid2-choloro-5-iodobenzoicacid

2-Chloro-5-iodo-benzoic acidCS4GYA9R3ZSCHEMBL305505SCHEMBL31364369CS-D1207STR081772-Chloro-5-iodobenzoic acid, 97%LT0050

Database identifiers

CAS: 19094-56-5
PubChem CID: 519638
DTXSID: DTXSID00334099
UNII: CS4GYA9R3Z
EC Number: 606-224-0
Nikkaji: J2.812.478C

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 157 · 157-161 °C (lit.)
Boiling point: 353.1 · 353.1±27.0 °C(Predicted)
Density: 2.077 · 2.077±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 2.53 · 2.53±0.25(Predicted)
color: Yellow to light brown crystals or crystalline powder (light sensitive)
Sensitive: Light Sensitive
BRN: 2254110 · 2254110
InChI: InChI=1S/C7H4ClIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: GEBYSTBEDVQOTK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(I)=CC=C1Cl
CAS DataBase Reference: 19094 · 19094-56-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (86.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 17-07-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/7984

Hazard Classes and CategoriesAcute Tox. 3 (86.5%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 25-41-50/53
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS09
hazard_code: T,N,Xi
hazard_note: Irritant
safety_code: 26-39-45-60-61
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H301-H318-H400

Chemistry & industry

Applications · 1 item

Uses2-Chloro-5-iodobenzoic Acid is a useful synthetic intermediate. It is used to prepare metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM). It is also used to synthesize quinolone carboxylic acids as cell-permeable inhibitors of protein tyrosine phosphatase.