CAS 4393-09-3 2,3-Dimethoxybenzylamine (HCID 78106)

Substructure search Find similar structures

Basic information

CAS: 4393-09-3
Standard SMILES: COc1cccc(CN)c1OC
InChIKey: LVMPWFJVYMXSNY-UHFFFAOYSA-N
Molecular formula: C9H13NO2
Average molar mass: 167.2 g/mol
Monoisotopic mass: 167.09462866

Names & identifiers

Preferred name: 2,3-Dimethoxybenzylamine
IUPAC: (2,3-dimethoxyphenyl)methanamine
English name: 2,3-Dimethoxybenzylamine
Molecular formula: C9H13NO2
Molecular weight: 167.21

Names & synonyms

2,3-Dimethoxybenzylamine4393-09-3EINECS 224-515-7DTXSID90195994RefChem:442448DTXCID30118485224-515-7(2,3-Dimethoxyphenyl)methanamine1-(2,3-dimethoxyphenyl)methanamineo-VeratrylamineBenzenemethanamine, 2,3-dimethoxy-MFCD00052392

Show more names

4393/9/3RARECHEM AL BW 01512,3-Dimethoxybenzyla2,3-Dimethoxybenzylamine>2,3-Dimethoxybenzylamine 99%2,3-Dimethoxybenzylamine ,99%(2,3-Dimethoxyphenyl)methylamine

Benzylamine, 2,3-dimethoxy-[(2,3-Dimethoxyphenyl)methyl]amine2,3-dimethoxy benzylamine(2,3-dimethoxybenzyl)amineEN300-35059Z2348952192,3-DimethoxybenzenemethanamineYC8UH2CND7

Database identifiers

CAS: 4393-09-3
PubChem CID: 78106
DTXSID: DTXSID90195994
ChEMBL: CHEMBL555371
UNII: YC8UH2CND7
EC Number: 224-515-7
Nikkaji: J205.773E

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 130

Physicochemical properties

Melting point: 229 · 229-230 °C(Solv: N,N-dimethylformamide (68-12-2))
Boiling point: 137 °C/11 · 137 °C/11 mmHg (lit.)
Density: 1.13 g/mL · 1.13 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.54(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.12 · 9.12±0.10(Predicted)
form: Liquid
color: Clear colorless to pale yellow
CAS DataBase Reference: 4393 · 4393-09-3(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Benzenemethanamine, 2,3-dimethoxy-(4393-09-3)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Warning
Hazard statements: 314 · H314-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (95.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory 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 43 reports by companies from 6 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 CategoriesSkin Irrit. 2 (95.3%)；Eye Irrit. 2 (95.3%)；STOT SE 3 (95.3%)

Safety data

wgk: 3
ridadr: 2735
hs_code: 29222900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS05
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
packing_group: III
Hazard statements: H314-H315-H319-H335

Chemistry & industry

Applications

Uses2,3-Dimethoxybenzylamine was used in the synthesis of di-,tri- and tetrapeptide linked dicatechol derivatives and 1-aryl-2,3-dihydro-1H-isoindoles (isoindolines).