CAS 3158-73-4 2-Cyclopropylaniline (HCID 76618)

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Basic information

CAS: 3158-73-4
Standard SMILES: Nc1ccccc1C1CC1
InChIKey: JSKOLQWFMXYJAF-UHFFFAOYSA-N
Molecular formula: C9H11N
Average molar mass: 133.19 g/mol
Monoisotopic mass: 133.08914935

Names & identifiers

Preferred name: 2-Cyclopropylaniline
IUPAC: 2-cyclopropylaniline
English name: 2-cyclopropylaniline
Molecular formula: C9H11N
Molecular weight: 133.19

Names & synonyms

2-Cyclopropylaniline3158-73-4EINECS 221-600-0DTXSID20185469RefChem:471200DTXCID80107960221-600-02-Cyclopropyl-phenylamineBenzenamine, 2-cyclopropyl-MFCD00604193(2-cyclopropylphenyl)amine2-cyclopropylphenylamine

Show more names

2-cyclopropylbenzeneamine(2-cyclopropylphenyl)amine(SALTDATA: FREE)

2-cyclopropylbenzenamineaniline, 2-cyclopropyl-SCHEMBL744815SCHEMBL6850792SCHEMBL8993649SCHEMBL27481571SCHEMBL27705903HMS1696C13

Database identifiers

CAS: 3158-73-4
PubChem CID: 76618
DTXSID: DTXSID20185469
EC Number: 221-600-0
Nikkaji: J217.312C

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 118

Physicochemical properties

Boiling point: 104 °C · 104 °C(Press: 9 Torr)
Density: 1.029 g/cm3 · 1.029 g/cm3
storage temp.: 2 · 2-8°C
form: solid
pka: 4.15 · 4.15±0.10(Predicted)
InChI: 1S/C9H11N/c10-9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6,10H2
InChIKey: JSKOLQWFMXYJAF-UHFFFAOYSA-N
SMILES: NC1=C(C=CC=C1)C2CC2
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P304+P340-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2921420090 · 2921420090
Storage Class

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, P317, 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 4 reports by companies from 3 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

hs_code: 2921420090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P280-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses2-Cyclopropylaniline (cas# 3158-73-4) is a useful research chemical, and can be used to improve the yield of bio-crude oil in hydrothermal liquefaction of algae. It can also be used as a covalent inhibitor to treat solid tumors.