4-Iodo-3-methylbenzoic acid

HCID 1517322CAS 52107-87-6

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(C(=O)O)ccc1I
InChIKey: DKMIWBBIVNNAMG-UHFFFAOYSA-N
Molecular formula: C8H7IO2
Average molar mass: 262.04 g/mol
Monoisotopic mass: 261.94908

Names & identifiers

Preferred name: 4-Iodo-3-methylbenzoic acid
IUPAC: 4-iodo-3-methylbenzoic acid
English name: 4-Iodo-3-methylbenzoic acid
Molecular formula: C8H7IO2
Molecular weight: 262.04

Names & synonyms

4-Iodo-3-methylbenzoic acid52107-87-6DTXSID00363985RefChem:293536DTXCID10315031674-185-73-methyl-4-iodobenzoic acidMFCD00270113Benzoic acid,4-iodo-3-methyl-4-iodo-3-methyl-benzoic acid4-Iodo-3-MethylbenzoicAcidUDZ352HES3

Show more names

4-IODO-M-TOLUIC ACIDSuvorexant Impurity 324-Iodo-3-methylbenzoicaci

SCHEMBL498268Benzoic acid, 4-iodo-3-methyl-DKMIWBBIVNNAMG-UHFFFAOYSA-NSBB064683AKOS000149475AC-7744FI70206FS-3947

Database identifiers

CAS: 52107-87-6
PubChem CID: 1517322
DTXSID: DTXSID00363985
UNII: UDZ352HES3
EC Number: 674-185-7
Nikkaji: J1.663.145K

Properties

Computed structural properties

XLogP: 2.5
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: 158

Physicochemical properties

Melting point: 223 · 223-225°C
Boiling point: 327.7 · 327.7±30.0 °C(Predicted)
Density: 1.867 · 1.867±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.09 · 4.09±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 52107 · 52107-87-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: LIGHT SENSITIVE
HS Code: 2916399090 · 2916399090

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 (66.7%): 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 3 reports by companies from 3 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.