5-Amino-2-(trifluoromethyl)benzimidazole

HCID 19345

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Basic information

CAS: 3671-66-7
Standard SMILES: Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIKey: CKEKFQLHCAZGSP-UHFFFAOYSA-N
Molecular formula: C8H6F3N3
Average molar mass: 201.15 g/mol
Monoisotopic mass: 201.05138185

Names & identifiers

Preferred name: 5-Amino-2-(trifluoromethyl)benzimidazole
IUPAC: 2-(trifluoromethyl)-3H-benzimidazol-5-amine
English name: 5-AMINO-2-(TRIFLUOROMETHYL)BENZIMIDAZOLE
Molecular formula: C8H6F3N3
Molecular weight: 201.15

Names & synonyms

5-Amino-2-(trifluoromethyl)benzimidazole1H-Benzimidazol-5-amine, 2-(trifluoromethyl)-BRN 0959064BENZIMIDAZOLE, 5-AMINO-2-(TRIFLUOROMETHYL)-DTXSID00190172RefChem:300946DTXCID10112663625-229-93671-66-72-(Trifluoromethyl)-1H-benzo[d]imidazol-5-amineMFCD016321822-(trifluoromethyl)-3H-benzimidazol-5-amine

Show more names

MFCD11983037TIMTEC-BB SBB0100905-amino-2-(trifluoromethyl)-benzimidazol2-(trifluoromethyl)-1h-benzimidazol-5-amin2-(trifluoromethyl)-7aH-benzimidazol-5-amine

2-(trifluoromethyl)-1H-benzimidazol-5-amine2-(trifluoromethyl)-1H-1,3-benzodiazol-5-amine5-amino-2-(trifluoromethyl)-1h-benzimidazoleBBL008376STK5016915-amino-2-trifluoromethylbenzimidazoleCCG-1202442-(trifluoromethyl)benzimidazole-5-ylamine

Database identifiers

CAS: 3671-66-7
PubChem CID: 19345
DTXSID: DTXSID00190172
ChEMBL: CHEMBL1625689
EC Number: 625-229-9

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 54.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 218

Physicochemical properties

Melting point: 185 · 185-189 °C (lit.)
Boiling point: 353.1 · 353.1±42.0 °C(Predicted)
Density: 1.536 · 1.536±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 11.43 · 11.43±0.10(Predicted)
form: crystalline solid
color: Brown
InChI: 1S/C8H6F3N3/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7/h1-3H,12H2,(H,13,14)
InChIKey: CKEKFQLHCAZGSP-UHFFFAOYSA-N
SMILES: Nc1ccc2[nH]c(nc2c1)C(F)(F)F
CAS DataBase Reference: 3671 · 3671-66-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 301 · P301+P310+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes: T
Risk Statements: 25 · 25-36/37/38
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 6205700 · DD6205700
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2933998090 · 2933998090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
rtecs: DD6205700
ridadr: UN 2811 6.1/PG 3
hs_code: 2933998090
risk_code: 25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
hazard_note: Toxic
safety_code: 26-36/37/39-45
hazard_class: 6.1
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: H301-H315-H319-H335
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P301+P310+P330-P302+P352-P305+P351+P338