4-Methoxy-1,2-benzoxazol-3-amine

HCID 2779751CAS 177995-40-3

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cccc2onc(N)c12
InChIKey: YFNIGSJHKGKXEQ-UHFFFAOYSA-N
Molecular formula: C8H8N2O2
Average molar mass: 164.16 g/mol
Monoisotopic mass: 164.0585775

Names & identifiers

Preferred name: 4-Methoxy-1,2-benzoxazol-3-amine
IUPAC: 4-methoxy-1,2-benzoxazol-3-amine
English name: 4-METHOXY-1,2-BENZISOXAZOL-3-AMINE
Molecular formula: C8H8N2O2
Molecular weight: 164.16

Names & synonyms

177995-40-34-methoxy-1,2-benzoxazol-3-amine4-Methoxy-1,2-benzisoxazol-3-amineDTXSID90381537RefChem:524463DTXCID70332562970-878-64-Methoxybenzo[d]isoxazol-3-amine1,2-Benzisoxazol-3-amine, 4-methoxy-MFCD034073543-Amino-4-methoxy-1,2-benzisoxazole5WX

Show more names

3-Amino-4-methoxybenzisoxazole3-Amino-4-methoxybenzo[d]isoxazole4-Methoxy-1,2-benzisoxiazol-3-amine4-methoxy-3-amino-1,2-benzisoxazole4-Methoxy-benzo[d]isoxazol-3-ylaMine1,2-Benzisoxazol-3-amine,4-methoxy-(9CI)

Maybridge3_004235SCHEMBL1781983CHEMBL3775669YFNIGSJHKGKXEQ-UHFFFAOYSA-NHMS1443A11CHA99540STR07132CCG-45419

Database identifiers

CAS: 177995-40-3
PubChem CID: 2779751
DTXSID: DTXSID90381537
ChEMBL: CHEMBL3775669
EC Number: 970-878-6
Nikkaji: J725.574H

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 61.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 140 °C · 140 °C
Boiling point: 348.9 · 348.9±22.0 °C(Predicted)
Density: 1.304 · 1.304±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.73 · 2.73±0.30(Predicted)
Appearance: Light brown to brown Solid
InChI: InChI=1S/C8H8N2O2/c1-11-5-3-2-4-6-7(5)8(9)10-12-6/h2-4H,1H3,(H2,9,10)
InChIKey: YFNIGSJHKGKXEQ-UHFFFAOYSA-N
SMILES: O1C2=C(C(OC)=CC=C2)C(N)=N1
UNSPSC Code: 12352116 · 12352116
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

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

wgk: WGK 3
hs_code: 2934999090
risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501