CAS 499-49-0 5-Methylisophthalic acid (HCID 68137)

Names & identifiers

Preferred name: 5-Methylisophthalic acid
IUPAC: 5-methylbenzene-1,3-dicarboxylic acid
English name: 5-Methylisophthalic acid
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

5-Methylisophthalic acid5-Methyl-1,3-benzenedicarboxylic acidIsophthalic acid, 5-methyl-1,3-Benzenedicarboxylic acid, 5-methyl-DTXSID50198143EINECS 207-881-2NSC 41436RefChem:103203DTXCID80120634207-881-2PMZBHPUNQNKBOA-UHFFFAOYSA-N499-49-0

Show more names

uvitinic acidTIMTEC-BB SBB008429RARECHEM AL BO 15405-MethylisophthalicAcid>5-Methylisophthalic acid 97%

5-methylbenzene-1,3-dicarboxylic acidUVITIC ACIDMFCD00013986L828A4V3R65-methyl-1,3-benzoic acidSCHEMBL40661UNII-L828A4V3R65-Methylisophthalic acid, 97%

Database identifiers

CAS: 499-49-0
PubChem CID: 68137
DTXSID: DTXSID50198143
UNII: L828A4V3R6
EC Number: 207-881-2
Nikkaji: J101.876K

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 202

Physicochemical properties

Melting point: 299 · 299-303 °C(lit.)
Boiling point: 408.7 · 408.7±33.0 °C(Predicted)
Density: 1.377 · 1.377±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 3.6 · 3.60±0.10(Predicted)
color: White to Light yellow to Green
InChI: InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey: PMZBHPUNQNKBOA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(C)=CC(C(O)=O)=C1
CAS DataBase Reference: 499 · 499-49-0(CAS DataBase Reference)
FDA UNII: 828 A4V3R6 · L828A4V3R6
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29173990 · 29173990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 (97.8%): 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 46 reports by companies from 6 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. 2 (100%)；STOT SE 3 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29173990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5-Methylisophthalic acid can be used in the synthesis of a La(III)–Co(II) heterometallic framework via reaction with lanthanum(III)chloride hydrate and cobalt(II)acetate under ionothermal conditions.