5-Methyl-2-(pyrimidin-2-yl)benzoic acid

HCID 44517264

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Basic information

CAS: 1088994-22-2
Standard SMILES: Cc1ccc(-c2ncccn2)c(C(=O)O)c1
InChIKey: WKBKHXGASBZRMI-UHFFFAOYSA-N
Molecular formula: C12H10N2O2
Average molar mass: 214.22 g/mol
Monoisotopic mass: 214.07422756

Names & identifiers

Preferred name: 5-Methyl-2-(pyrimidin-2-yl)benzoic acid
IUPAC: 5-methyl-2-pyrimidin-2-ylbenzoic acid
English name: 5-methyl-2-(pyrimidin-2-yl)benzoic acid
Molecular formula: C12H10N2O2
Molecular weight: 214.22

Names & synonyms

5-methyl-2-(pyrimidin-2-yl)benzoic acid1088994-22-25-methyl-2-(pyrimidin-2-yl)benzoicacidMFCD147066955-methyl-2-pyrimidin-2-ylbenzoic acid5-Methyl-2-(2-pyrimidyl)benzoic Acid5-methyl-2-pyrimidin-2-yl-benzoic acid5-methyl-2-(2-pyrimidinyl)benzoic acidSCHEMBL607770orb3143781SCHEMBL29683512DTXSID70659246

Show more names

Benzoic acid, 5-methyl-2-(2-pyrimidinyl)-

WKBKHXGASBZRMI-UHFFFAOYSA-NTYD-03119AKOS016001552CS-W003870DS-2202SB60544SY027858DB-012276

Database identifiers

CAS: 1088994-22-2
PubChem CID: 44517264
DTXSID: DTXSID70659246
Nikkaji: J3.360.827F

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 63.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 251

Physicochemical properties

Boiling point: 316 ℃ · 316℃
Density: 1.26 · 1.260
Flash point: 145 ℃ · 145℃
storage temp.: Sealed in dry,Room Temperature
pka: 3.7 · 3.70±0.36(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C12H10N2O2/c1-8-3-4-9(10(7-8)12(15)16)11-13-5-2-6-14-11/h2-7H,1H3,(H,15,16)
InChIKey: WKBKHXGASBZRMI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C)=CC=C1C1=NC=CC=N1
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315-H319-H335
Precautionary statements: 210 · P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS02,GHS07
Hazard statements: H225-H315-H319-H335
Precautionary statements: P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501