(5,6-Dimethyl-1H-benzimidazol-1-yl)acetic acid

HCID 424323
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Basic information

CAS
500872-62-8
Standard SMILES
Cc1cc2ncn(CC(=O)O)c2cc1C
InChIKey
FSWUHNJXLGYKCJ-UHFFFAOYSA-N
Molecular formula
C11H12N2O2
Average molar mass
204.22 g/mol
Monoisotopic mass
204.08987762

Names & identifiers

Preferred name
(5,6-Dimethyl-1H-benzimidazol-1-yl)acetic acid
IUPAC
2-(5,6-dimethylbenzimidazol-1-yl)acetic acid
English name
(5,6-DIMETHYL-1H-BENZIMIDAZOL-1-YL)ACETIC ACID
Molecular formula
C11H12N2O2
Molecular weight
204.23

Names & synonyms

500872-62-8(5,6-dimethyl-1H-benzimidazol-1-yl)acetic acidDTXSID90329833RefChem:209330DTXCID202809282-(5,6-dimethyl-1H-benzo[d]imidazol-1-yl)acetic acid2-(5,6-Dimethyl-1H-1,3-Benzodiazol-1-Yl)Acetic Acid2-(5,6-dimethylbenzimidazol-1-yl)acetic acidMFCD080610492-(5,6-dimethylbenzimidazolyl)acetic acidNSC163160NSC-163160
Show more names
2-(5,6-Dimethyl-1H-benzo[d]imidazol-1-yl)1H-Benzimidazole-1-acetic acid, 5,6-dimethyl-
NCGC00014448NCIStruc1_000924NCIStruc2_000816SCHEMBL7848634CHEMBL1742310SCHEMBL30193179FSWUHNJXLGYKCJ-UHFFFAOYSA-NBBL012970

Database identifiers

CAS
500872-62-8
PubChem CID
424323
DTXSID
DTXSID90329833
ChEMBL
CHEMBL1742310
EC Number
676-460-7

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
55.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
15

Physicochemical properties

Boiling point
429.9 · 429.9±47.0 °C(Predicted)
Density
1.26 · 1.26±0.1 g/cm3(Predicted)
pka
3.38 · 3.38±0.10(Predicted)
form
solid
InChI
1S/C11H12N2O2/c1-7-3-9-10(4-8(7)2)13(6-12-9)5-11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKey
FSWUHNJXLGYKCJ-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

wgk
WGK 3
Signal word
Warning
Symbol(GHS)
GHS07,GHS09
Storage Class
11 - Combustible Solids
Hazard statements
H315-H317-H319-H400
Hazard Classifications
Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1

Chemistry & industry

Suppliers4 total

阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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