trans-2-Phenylcyclopropyl isocyanate

HCID 255285CAS 35019-96-6

Substructure search Find similar structures

Basic information

Standard SMILES: O=C=N[C@@H]1C[C@H]1c1ccccc1
InChIKey: DYUXVJAFBUZREW-VHSXEESVSA-N
Molecular formula: C10H9NO
Average molar mass: 159.18 g/mol
Monoisotopic mass: 159.06841391

Overview

See also: Benzene, (1R,2S)-2-isocyanatocyclopropyl-, rel- (annotation moved to).

Names & identifiers

Preferred name: trans-2-Phenylcyclopropyl isocyanate
IUPAC: [(1S,2R)-2-isocyanatocyclopropyl]benzene
English name: trans-2-Phenylcyclopropyl isocyanate
Molecular formula: C10H9NO
Molecular weight: 159.18

Names & synonyms

trans-2-Phenylcyclopropyl isocyanateRefChem:898770627-559-963009-74-535019-96-6[(1s,2r)-2-isocyanatocyclopropyl]benzeneTrans-2-phenylcyclopropylisocyanate(1)-trans-2-Phenylcyclopropyl isocyanateEINECS 252-320-7Rel-((1R,2S)-2-isocyanatocyclopropyl)benzenerel-[(1R,2S)-2-Isocyanatocyclopropyl]benzenetrans-2-Phenylcyclopropyl isocyanate, 90%, remainder predominantly cis

Show more names

1-[2-(propylamino)phenyl]ethanonetrans-2-Phenylcyclopropyl isocyanate, REMAINDER CISTRANS-2-PHENYLCYCLOPROPYL ISOCYANATE, 90 %, REMAINDER CIStrans-2-Phenylcyclopropyl isocyanate 90%, remainder predominantly cis

Benzene, (2-isocyanatocyclopropyl)-, trans-NSC80668MFCD00001273SCHEMBL660964DTXSID30188542CCG-40371NSC-80668trans-2-phenyl-cyclopropyl-isocyanate

Database identifiers

CAS: 35019-96-6、63009-74-5
PubChem CID: 255285
DTXSID: DTXSID30188542
EC Number: 252-320-7、627-559-9
Nikkaji: J283.231C

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 202

Physicochemical properties

Boiling point: 75 · 75-76 °C0.5 mm Hg(lit.)
Density: 1.074 g/mL · 1.074 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.546(lit.)
Flash point: 225 °F · 225 °F
form: liquid
InChI: 1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1
InChIKey: DYUXVJAFBUZREW-VHSXEESVSA-N
SMILES: O=C=N[C@@H]1C[C@H]1c2ccccc2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 23 · 23-26-28-37/39
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

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 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

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2206 6.1/PG 3
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 23-26-28-37/39
hazard_class: 6.1(b)
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338

Chemistry & industry

Applications

Usestrans-2-Phenylcyclopropyl isocyanate was used as isocyante monomer during general solid-phase synthesis for identification of peroxisome proliferator-activated receptor ligands.