Cyclohexane-1,1-dicarboxylic acid

HCID 136906

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Basic information

CAS: 1127-08-8
Standard SMILES: O=C(O)C1(C(=O)O)CCCCC1
InChIKey: QYQADNCHXSEGJT-UHFFFAOYSA-N
Molecular formula: C8H12O4
Average molar mass: 172.18 g/mol
Monoisotopic mass: 172.07355886

Names & identifiers

Preferred name: Cyclohexane-1,1-dicarboxylic acid
IUPAC: cyclohexane-1,1-dicarboxylic acid
English name: Cyclohexane-1,1-dicarboxylic acid
Molecular formula: C8H12O4
Molecular weight: 172.18

Names & synonyms

Cyclohexane-1,1-dicarboxylic acid1,1-cyclohexanedicarboxylic acidL4CNN75YH24,4'-CYCLOHEXANOIC ACIDDTXSID401501391,1-CYCLOHEXANEDICARBOXYLATERefChem:129543DTXCID1072630681-306-71127-08-8MFCD00094668Cyclohexanedicarboxylic acid

Show more names

Praziquantel Impurity 131,1-Cyclohexanedicarboxylic acid, 95%1,1-Cyclohexanedicarboxylic acid, 95%,Thieno[2,3-c]pyridine-3-carboxylicacid,2-amino-4,5,6,7-tetrahydro-10-(phenylmethyl)-,ethylester

UNII-L4CNN75YH2cyclohexane dicarboxylic acidSCHEMBL25741SCHEMBL790002SCHEMBL5088471cyclohexane-1,1-dicarboxylate;hydronSBB053444AKOS005254791

Database identifiers

CAS: 1127-08-8
PubChem CID: 136906
DTXSID: DTXSID40150139
UNII: L4CNN75YH2
EC Number: 681-306-7
Nikkaji: J137.009J

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 187

Physicochemical properties

Melting point: 175.5 · 175.5-176.5°C
Boiling point: 375.4 · 375.4±25.0 °C(Predicted)
Density: 1.33 · 1.330±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 4.61 · 4.61±0.20(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C8H12O4/c9-6(10)8(7(11)12)4-2-1-3-5-8/h1-5H2,(H,9,10)(H,11,12)
InChIKey: QYQADNCHXSEGJT-UHFFFAOYSA-N
SMILES: OC(=O)C1(CCCCC1)C(O)=O
FDA UNII: 4 CNN75YH2 · L4CNN75YH2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 301 · P301+P310+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,T
Risk Statements: 25 · 25-36/37/38
Safety Statements: 26 · 26-36/37-45
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (90.7%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (90.7%)

Safety data

wgk: 3
ridadr: UN 2811 6.1/PG 3
risk_code: 25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T
safety_code: 26-36/37-45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P301+P310+P330-P302+P352-P305+P351+P338