4-(Bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene

HCID 22057749

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Basic information

CAS: 800381-60-6
Standard SMILES: FC(F)(F)c1cc(CBr)ccc1C1CCCCC1
InChIKey: ZPIIIWNFODYJJO-UHFFFAOYSA-N
Molecular formula: C14H16BrF3
Average molar mass: 321.18 g/mol
Monoisotopic mass: 320.03875

Names & identifiers

Preferred name: 4-(Bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene
IUPAC: 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene
English name: Benzene, 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)-
Molecular formula: C14H16BrF3
Molecular weight: 321.18

Names & synonyms

4-(Bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene800381-60-6RefChem:515316849-160-0Benzene, 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)-MFCD308025204-Cyclohexyl-3-(trifluoromethyl)benzyl Bromide4-bromomethyl-1-cyclohexyl-2-trifluoromethylbenzeneNQC8MN8RTYC14H16BrF3SCHEMBL4663106SIPO-009

Show more names

4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene - [B87450]

SCHEMBL29381464SB18108BS-43163SY249421DB-218800CS-00568224-Bromomethyl-cyclohexy2-trifluoro-methybenzeneP18418

Database identifiers

CAS: 800381-60-6
PubChem CID: 22057749
UNII: NQC8MN8RTY
EC Number: 849-160-0

Properties

Computed structural properties

XLogP: 5.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 258

Physicochemical properties

Boiling point: 322.9 · 322.9±37.0 °C(Predicted)
Density: 1.374 · 1.374±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
Appearance: white solid
InChI: InChI=1S/C14H16BrF3/c15-9-10-6-7-12(11-4-2-1-3-5-11)13(8-10)14(16,17)18/h6-8,11H,1-5,9H2
InChIKey: ZPIIIWNFODYJJO-UHFFFAOYSA-N
SMILES: C1(C2CCCCC2)=CC=C(CBr)C=C1C(F)(F)F
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P203, P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P318, P319, P321, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, 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 CategoriesFlam. Liq. 2 (100%)；Skin Sens. 1A (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Carc. 2 (100%)；Aquatic Acute 1 (100%)；Aquatic Chronic 1 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS07
Hazard statements: H315-H318-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362-P403+P233-P405-P501