4-(1-Imidazolyl)benzoic Acid (HCID 736529)

Names & identifiers

Preferred name: 4-(1-Imidazolyl)benzoic Acid
IUPAC: 4-imidazol-1-ylbenzoic acid
English name: 4-(1H-Imidazol-1-yl)benzoic acid
Molecular formula: C10H8N2O2
Molecular weight: 188.18

Names & synonyms

4-(1-imidazolyl)benzoic acidRefChem:510323625-499-84-(1H-Imidazol-1-yl)benzoic acid17616-04-54-imidazol-1-ylbenzoic acid4-(imidazol-1-yl)benzoic acidMFCD005866454-(IMIDAZOL-1-YL)-BENZOIC ACID4-imidazolylbenzoic acidBenzoic acid, 4-(1H-imidazol-1-yl)-4-(1H-imidazol-1-yl)benzoicacid

Show more names

BUTTPARK 98\50-48RARECHEM AL BO 16574-(IMidazole-1-yl) benzoic acid4-(1H-IMIDAZOLE-1-YL)BENZOICACID1-(4-Carboxyphenyl)-1H-imidazole4-(1-imidazoleyl)benzenemacetic acid

4-(1H-Imidazole-1-yl)benzoic acidSDCCGMLS-0066008.P001Oprea1_400367SCHEMBL620494-imidazol-1-yl benzoic acid4-imidazol-1-yl-benzoic acidSCHEMBL9173270CHEMBL4543910

Database identifiers

CAS: 17616-04-5
PubChem CID: 736529
DTXSID: DTXSID90353057
ChEMBL: CHEMBL4543910
EC Number: 625-499-8
Nikkaji: J1.952.483C

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 212

Physicochemical properties

Melting point: 305 °C · 305 °C (dec.)(lit.)
Boiling point: 403.6 · 403.6±28.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.65 · 3.65±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(N2C=NC=C2)C=C1
CAS DataBase Reference: 17616 · 17616-04-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39-36/37/39-22
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29332900 · 29332900

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)

Safety data

wgk: 3
hs_code: 29332900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39-36/37/39-22
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesThe series of difunctional organic linkers combining anionic carboxylates and neutral 1H-imidazol-1-yl donors such as 4-(1H-imidazol-1-yl)benzoic acid (HIBA) and 3,5-di(imidazol-1-yl)benzoic acid, which are employed as good candidates for the construction of MOFs[1].