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

HCID 348695
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Basic information

CAS
7596-74-9
Standard SMILES
Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey
JHTBOVFZNCAYFZ-UHFFFAOYSA-N
Molecular formula
C13H11N3
Average molar mass
209.25 g/mol
Monoisotopic mass
209.09529736

Names & identifiers

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

Names & synonyms

3-(1H-1,3-benzodiazol-2-yl)anilineRefChem:489749636-044-87596-74-93-(1H-benzimidazol-2-yl)aniline3-(1H-BENZO[D]IMIDAZOL-2-YL)ANILINE3-(1H-Benzoimidazol-2-yl)-phenylamineMFCD006004073-benzimidazol-2-ylphenylamineSMR000015589NSC408147Benzenamine, 3-(1H-benzimidazol-2-yl)-
Show more names
3-(1H-benz[d]imidazol-2-yl)aniline3-(1H-benzo[d]iMidazol-2-yl)benzenaMine3-(1H-benzimidazol-2-yl)aniline(SALTDATA: FREE)
Cambridge id 5760621Oprea1_160905Oprea1_647109MLS000103357MLS000108485SCHEMBL7588452-(3-aminophenyl)benzimidazoleCHEMBL1313788

Database identifiers

CAS
7596-74-9
PubChem CID
348695
DTXSID
DTXSID80324993
ChEMBL
CHEMBL1313788
EC Number
636-044-8
Nikkaji
J340.016F

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
54.7 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
16

Physicochemical properties

Melting point
252 · 252-253 °C
Boiling point
482.5 · 482.5±47.0 °C(Predicted)
Density
1.286 · 1.286±0.06 g/cm3(Predicted)
pka
11.5 · 11.50±0.10(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；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]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 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 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
hazard_class
IRRITANT
Hazard statements
H315-H319
Precautionary statements
P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Suppliers14 total

山东普创医药科技有限公司18953403321 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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