2-Butoxyaniline

HCID 138265CAS 4469-81-2

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCOc1ccccc1N
InChIKey: IRTONKUCLPTRNS-UHFFFAOYSA-N
Molecular formula: C10H15NO
Average molar mass: 165.23 g/mol
Monoisotopic mass: 165.1153641

Names & identifiers

Preferred name: 2-Butoxyaniline
IUPAC: 2-butoxyaniline
English name: 2-Butoxyaniline
Molecular formula: C10H15NO
Molecular weight: 165.23

Names & synonyms

2-butoxyanilineRefChem:468078806-255-14469-81-22-Butoxy-phenylamineAniline, o-butoxy-2-butoxyphenylamineMFCD00043880o-butoxyaniline2-n-Butoxyaniline2-butoxybenzenamineNSC55075

Show more names

NSC 55075AKOS BBB/406AKOS BC-2531Benzenamine, 2-butoxy-

Aniline, o-butoxy-,(2-butoxy-phenyl)-amine2-Butoxyaniline, AldrichCPRMLS000525319SCHEMBL112708SCHEMBL299605CHEMBL1741956DTXSID20196277

Database identifiers

CAS: 4469-81-2
PubChem CID: 138265
DTXSID: DTXSID20196277
ChEMBL: CHEMBL1741956
EC Number: 806-255-1
Nikkaji: J580.395K

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 116

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 129 °C · 129 °C(Press: 11 Torr)
Density: 0.999 · 0.999±0.06 g/cm3(Predicted)
form: solid
pka: 4.49 · 4.49±0.10(Predicted)
InChI: 1S/C10H15NO/c1-2-3-8-12-10-7-5-4-6-9(10)11/h4-7H,2-3,8,11H2,1H3
InChIKey: IRTONKUCLPTRNS-UHFFFAOYSA-N
SMILES: CCCCOc1ccccc1N
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 335 · H335-H319-H302+H312+H332-H410-H315
Precautionary statements: 273 · P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
target organs: Respiratory system
Hazard Codes: Xi,N,Xn
Risk Statements: 20 · 20/21/22-36/37/38-50/53
Safety Statements: 26 · 26-36/37-61
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2922290090 · 2922290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (97.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2922290090
risk_code: 20/21/22-36/37/38-50/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,N,Xn
safety_code: 26-36/37-61
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H335-H319-H302+H312+H332-H410-H315
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362