Basic information
- CAS
716-79-0- Standard SMILES
c1ccc(-c2nc3ccccc3[nH]2)cc1- InChIKey
DWYHDSLIWMUSOO-UHFFFAOYSA-N- Molecular formula
- C13H10N2
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.08439832
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Phenylbenzimidazole
- IUPAC
- 2-phenyl-1H-benzimidazole
- English name
- 2-Phenylbenzimidazole
- Molecular formula
- C13H10N2
- Molecular weight
- 194.23
Names & synonyms
2-Phenylbenzimidazole716-79-02-Phenyl-1H-benzimidazole2-phenyl-1H-benzo[d]imidazolePhenzidoleGainexPhenzidol1H-Benzimidazole, 2-phenyl-DTXSID5052460CB9ZJ140SBNSC-251956DTXCID2031033
Show more names
2PBG 570PhendidoleAKOS BB-7916
2-phenyl-1H-benzo(d)imidazoleRefChem:478138211-939-2Phenizidole2-PhenylbenzimdazoleBENZIMIDAZOLE, 2-PHENYL-2-Phenyl-1H-benzoimidazoleMFCD00005592
Database identifiers
- CAS
716-79-0、97542-80-8- PubChem CID
- 12855
- DTXSID
DTXSID5052460- ChEMBL
CHEMBL153535- UNII
- CB9ZJ140SB
- EC Number
- 211-939-2
- Nikkaji
- J6.946I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 211
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP3.3
Solubility21.9 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section142.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5052460]
Physicochemical properties
- Melting point
- 293 · 293-296 °C (lit.)
- Boiling point
- 320.68 °C · 320.68°C (rough estimate)
- Density
- 1.1579 · 1.1579 (rough estimate)
- refractive index
- 1.5014 · 1.5014 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 5.23 · 5.23(at 25℃)
- color
- Needles from water or plates from alc
- Water Solubility
- Slightly soluble in water.
- Merck
- 14 · 14,7274
- BRN
- 7087 · 7087
- InChI
- InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)
- InChIKey
- DWYHDSLIWMUSOO-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=CC=C2)NC2=CC=CC=C2N=1
- CAS DataBase Reference
- 716 · 716-79-0(CAS DataBase Reference)
- FDA UNII
- 9 ZJ140SB · CB9ZJ140SB
- EPA Substance Registry System
- 2 · 2-Phenylbenzimidazole (716-79-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-37/38-41-36/37/38
- Safety Statements
- 26 · 26-39
- WGK Germany
- 3 · 3
- RTECS
- 360000 · DE0360000
- TSCA
- TSCA listed
- HS Code
- 29332900 · 29332900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Toxicity
- 50 ipr-mus: · LD50 ipr-mus: 167 mg/kg FRPSAX 33,516,78
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.
Danger
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 1H-Benzimidazole, 2-phenyl-
Hazard Classes and CategoriesAcute Tox. 4 (95.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DE0360000
- hs_code
- 29332900
- Toxicity
- LD50 ipr-mus: 167 mg/kg FRPSAX 33,516,78
- risk_code
- 22-37/38-41-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Benzimidazole, 2-phenyl-: ACTIVE
Applications
Uses2-Phenylbenzimidazole is used as pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Suppliers100 total
湖北瑞凯兴科技股份有限公司0086-13795397680
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Related reactions
32 records
Compound notes
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