CAS 17213-58-0 3,5-Dimethoxybenzamide (HCID 72878)

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Basic information

CAS: 17213-58-0
Standard SMILES: COc1cc(OC)cc(C(N)=O)c1
InChIKey: YTLRWVNYANKXOW-UHFFFAOYSA-N
Molecular formula: C9H11NO3
Average molar mass: 181.19 g/mol
Monoisotopic mass: 181.07389321

Names & identifiers

Preferred name: 3,5-Dimethoxybenzamide
IUPAC: 3,5-dimethoxybenzamide
English name: 3,5-Dimethoxybenzamide
Molecular formula: C9H11NO3
Molecular weight: 181.19

Names & synonyms

3,5-Dimethoxybenzamide17213-58-0EINECS 241-257-0DTXSID20169209NSC 16615RefChem:486895DTXCID2091700241-257-0MFCD00007987NSC16615Benzamide, 3,5-dimethoxy-Oprea1_549641

Show more names

AKOS 3273,5-DiMethoxybenzaMi3,5-Dimethoxybenzamide >3,5-Dimethoxybenzamide,97%3,5-dimethoxybenzamide 98%

SCHEMBL8947963,5-Dimethoxybenzamide, 97%CHEMBL442942SCHEMBL1465390NSC-16615AKOS000278372FD61760SY049424

Database identifiers

CAS: 17213-58-0
PubChem CID: 72878
DTXSID: DTXSID20169209
ChEMBL: CHEMBL442942
EC Number: 241-257-0
Nikkaji: J208.372H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 145 · 145-148 °C (lit.)
Boiling point: 314.29 °C · 314.29°C (rough estimate)
Density: 1.2375 · 1.2375 (rough estimate)
refractive index: 1.527 · 1.5270 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystaline
pka: 15.62 · 15.62±0.50(Predicted)
color: White to Light yellow
BRN: 2641361 · 2641361
InChI: 1S/C9H11NO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H2,10,11)
InChIKey: YTLRWVNYANKXOW-UHFFFAOYSA-N
SMILES: COc1cc(OC)cc(c1)C(N)=O
CAS DataBase Reference: 17213 · 17213-58-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 40 reports by companies from 3 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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29242990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 24/25-26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system

Chemistry & industry

Applications · 2 items

Uses3,5-Dimethoxybenzamide can be used as a pharmaceutical synthesis intermediate.

Description3,5-Dimethoxybenzamide can be used as a pharmaceutical synthesis intermediate. It can be prepared by reacting 3,5-dimethoxybenzoic acid as a reaction raw material with thionyl chloride to prepare acyl chloride, and then reacting with ammonia water to prepare