4-(1H-1,3-benzodiazol-2-yl)aniline

HCID 345677

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Basic information

CAS: 2963-77-1
Standard SMILES: Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Molecular formula: C13H11N3
Average molar mass: 209.25 g/mol
Monoisotopic mass: 209.09529736

Names & identifiers

Preferred name: 4-(1H-1,3-benzodiazol-2-yl)aniline
IUPAC: 4-(1H-benzimidazol-2-yl)aniline
English name: 4-(1H-Benzoimidazol-2-yl)-phenylamine
Molecular formula: C13H11N3
Molecular weight: 209.25

Names & synonyms

4-(1H-1,3-benzodiazol-2-yl)anilineRefChem:510473657-427-62963-77-14-(1H-Benzo[d]imidazol-2-yl)aniline4-(1H-Benzimidazol-2-yl)aniline4-(1H-Benzoimidazol-2-yl)-phenylamineBenzenamine, 4-(1H-benzimidazol-2-yl)-MFCD004543954-(1H-benzimidazol-2-yl)phenylamine2-(4-aminophenyl)benzimidazole2-(4-aminophenyl)-1h-benzimidazole

Show more names

AKOS BB-7980ASISCHEM T31097imidazol-CHEMBRDG-BB 4101671TIMTEC-BB SBB0004854-(2-Benzimidazolyl)aniline4-(1H-Benzo[d]imidazol-2-yl)

TimTec1_0009982-(p-Aminophenyl)benzimidazole2-[p-Aminophenyl]benzimidazole2-(4-aminophenyl)-benzimidazoleDTXSID103232374-(1h-benzimidazol-2-yl) phenylamineSMR000015520SY079091

Database identifiers

CAS: 2963-77-1
PubChem CID: 345677
DTXSID: DTXSID10323237
ChEMBL: CHEMBL111951
EC Number: 657-427-6
Nikkaji: J340.017D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 54.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 235

Physicochemical properties

Melting point: 248 to · 248.0 to 252.0 °C
Boiling point: 466.3 · 466.3±47.0 °C(Predicted)
Density: 1.286 · 1.286±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 11.77 · 11.77±0.10(Predicted)
color: White to Light yellow to Light orange
λmax: 314 nm · 314nm(HCl aq.)(lit.)
Symbol(GHS): 5 · GHS05,GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 330 · H330-H318-H361-H317-H351-H335-H410
Precautionary statements: 501 · P501-P273-P272-P260-P202-P201-P271-P280-P284-P302+P352-P391-P308+P313-P362+P364-P333+P313-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405
Hazard Codes: Xi
HS Code: 2933.99 · 2933.99.8290
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)；Eye Irrit. 2A (100%)

Safety data

hs_code: 2933.99.8290
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08,GHS09
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H330-H318-H361-H317-H351-H335-H410
Precautionary statements: P501-P273-P272-P260-P202-P201-P271-P280-P284-P302+P352-P391-P308+P313-P362+P364-P333+P313-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405