CAS 15789-03-4 3-hydroxy-N,N-dimethylbenzamide (HCID 637524)

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Basic information

CAS: 15789-03-4
Standard SMILES: CN(C)C(=O)c1cccc(O)c1
InChIKey: TULKODADVOEVTR-UHFFFAOYSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol
Monoisotopic mass: 165.07897859

Names & identifiers

Preferred name: 3-hydroxy-N,N-dimethylbenzamide
IUPAC: 3-hydroxy-N,N-dimethylbenzamide
English name: BenzaMide, 3-hydroxy-N,N-diMethyl-
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

3-hydroxy-N,N-dimethylbenzamide15789-03-4benzamide, 3-hydroxy-N,N-dimethyl-DTXSID10348445BENZOIC ACID,3-HYDROXY,AMIDE,N,N-DIMETHYLRefChem:94232DTXCID40299517845-893-5InChI=1/C9H11NO2/c1-10(2)9(12)7-4-3-5-8(11)6-7/h3-6,11H,1-2H3-[(Dimethylamino)carbonyl]phenolMFCD011689183-Hydroxy-N,N-dimethylbenzamide, m-Hydroxy-N,N-dimethylbenzamide; N,N-Dimethyl-3-hydroxybenzamide

Show more names

A1IGI3-(dimethylaminocarbonyl)phenolSCHEMBL2645114SCHEMBL2645117SCHEMBL4324742SCHEMBL296285463-hydroxy-n,n-dimethyl-benzamideTULKODADVOEVTR-UHFFFAOYSA-N

Database identifiers

CAS: 15789-03-4
PubChem CID: 637524
DTXSID: DTXSID10348445
EC Number: 845-893-5
Nikkaji: J3.721.086B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 168

Physicochemical properties

Melting point: 133 °C · 133 °C(Solv: 1,4-dioxane (123-91-1))
Boiling point: 344 · 344.0±25.0 °C(Predicted)
Density: 1.153 · 1.153±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 9.36 · 9.36±0.10(Predicted)
color: Off-White to Pale Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2924297099 · 2924297099

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2924297099
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses3-[(Dimethylamino)carbonyl]phenol can be used in the synthesis of novel purine and bicyclic pyrimidine, which are factor Xa inhibitors, and also have high selectivity over thrombin and trypsin.