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HCID 75379Erstellt: 27. Oktober 2026

5-tert-Butylisophthalic acid

Einecs 219-100-2 · 5-T-BUTYLISOPHTHALIC ACID · 5-tert-Butyl-m-phthalic acid · 5-tert-Butylisophthalic acid · Isophthalic acid, 5-tert-butyl- · 5-tert-Butylisophthalic acid 98% · 5-T-BUTYL-1,3-BENZENE-DICARBOXYLIC ACID · 5-tert-butylbenzene-1,3-dicarboxylicaci

https://huagongshe.com/de/chemical/75379

Molekülstruktur von 5-tert-Butylisophthalic acid

Identifikatoren & physikalische Daten

CAS No.	2359-09-3
Summenformel	C12H14O4
Durchschnittliche Molmasse	222,24 g/mol
Monoisotopische Masse	222,08920892 g/mol
SMILES	CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey	BJLUCDZIWWSFIB-UHFFFAOYSA-N
PubChem CID	75379
EC No.	219-100-2
DTXSID	DTXSID0062345

Chemische & physikalische Eigenschaften

XLogP	2,6
Polarare Oberfläche (TPSA)	74,6
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	3
Schwere Atome	16
Formalladung	0
Komplexität	268
Schmelzpunkt	>300 °C(lit.)
Siedepunkt	400.0±42.0 °C(Predicted)
Dichte	1.226±0.06 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Room Temperature
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	3.63±0.10(Predicted)
Farbe	White to Almost white
InChI	InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKey	BJLUCDZIWWSFIB-UHFFFAOYSA-N
SMILES	C1(C(O)=O)=CC(C(C)(C)C)=CC(C(O)=O)=C1
CAS Datenbank	2359-09-3(CAS DataBase Reference)
EPA chemische Informationen	5-tert-Butylisophthalic acid (2359-09-3)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (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 exposureRespiratory 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 42 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 Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.6%)
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
Zollcode	29173990
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-37/39
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Eye Irrit. 2Skin Irrit. 2STOT SE 3

5-tert-Butylisophthalic acid

CAS No.

2359-09-3

Summenformel

C12H14O4

Durchschnittliche Molmasse

222,24 g/mol

Monoisotopische Masse

222,08920892 g/mol

SMILES

CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1

InChIKey

BJLUCDZIWWSFIB-UHFFFAOYSA-N

PubChem CID

75379

EC No.

219-100-2

DTXSID

DTXSID0062345

Chemische & physikalische Eigenschaften

XLogP

2,6

Polarare Oberfläche (TPSA)

74,6

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

268

Schmelzpunkt

>300 °C(lit.)

Siedepunkt

400.0±42.0 °C(Predicted)

Dichte

1.226±0.06 g/cm3(Predicted)

Lagerbedingungen

Sealed in dry,Room Temperature

Aggregatzustand

powder to crystal

pKa (Säurekonstante)

3.63±0.10(Predicted)

Farbe

White to Almost white

InChI

InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)

InChIKey

BJLUCDZIWWSFIB-UHFFFAOYSA-N

SMILES

C1(C(O)=O)=CC(C(C)(C)C)=CC(C(O)=O)=C1

CAS Datenbank

2359-09-3(CAS DataBase Reference)

EPA chemische Informationen

5-tert-Butylisophthalic acid (2359-09-3)

Sicherheit & Vorschriften

GHS-Einstufung

WarningH315 (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 exposureRespiratory 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 42 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 Classes and Categories

Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.6%)

Wassergefährdungsklasse (WGK)

TSCA-Inventar-Status

TSCA listed

Zollcode

29173990

R-Sätze (R)

36/37/38

Gefahrensymbole

Sicherheitshinweise (S)

26-37/39

Lagerklasse

11 - Combustible Solids

Gefahrenklasse

Eye Irrit. 2Skin Irrit. 2STOT SE 3