CAS 61931-68-8 Benzoxazole, 2-methyl-5-phenyl- (HCID 112786)

Names & identifiers

Preferred name: Benzoxazole, 2-methyl-5-phenyl-
IUPAC: 2-methyl-5-phenyl-1,3-benzoxazole
English name: 2-Methyl-5-phenylbenzoxazole
Molecular formula: C14H11NO
Molecular weight: 209.24

Names & synonyms

2-Methyl-5-phenylbenzoxazole61931-68-8Benzoxazole, 2-methyl-5-phenyl-EINECS 263-330-6DTXSID6069531RefChem:566389DTXCID9043194263-330-62-Methyl-5-phenylbenzo[d]oxazole2-Methyl-5-phenyl-1,3-benzoxazoleMFCD000057722-methyl-5-phenyl benzoxazole

Show more names

AKOS BBS-000063412-Methyl-5-phenylbenzoazole2-Methyl-5-phenybenzoxazole2-methyl-5-phenyl-benzoxazol5-Phenyl-2-methylbenzoxazole2-Methyl-5-phenylbenzoxazole,97%

MLS0000529922-methyl-5-phenylbenzooxazole2-Methyl-5-phenyl-benzoxazoleSCHEMBL1634416CHEMBL1612963SCHEMBL30612644HMS2386E222-Methyl-5-phenylbenzoxazole, 97%

Database identifiers

CAS: 61931-68-8
PubChem CID: 112786
DTXSID: DTXSID6069531
ChEMBL: CHEMBL1612963
EC Number: 263-330-6
Nikkaji: J36.852K

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 60 · 60-64 °C(lit.)
Boiling point: 158 °C · 158 °C / 2mmHg
Density: 1.0966 · 1.0966 (rough estimate)
refractive index: 1.578 · 1.5780 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 1.49 · 1.49±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 159076 · 159076
InChI: 1S/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey: CHZDPBVCBBQQRP-UHFFFAOYSA-N
SMILES: Cc1nc2cc(ccc2o1)-c3ccccc3
LogP: 3.544 · 3.544 (est)
CAS DataBase Reference: 61931 · 61931-68-8(CAS DataBase Reference)
EPA Substance Registry System: 2 · Benzoxazole, 2-methyl-5-phenyl- (61931-68-8)
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: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
RTECS: 4865170 · DM4865170
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29349990 · 29349990
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 (97.7%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzoxazole, 2-methyl-5-phenyl-

Hazard Classes and CategoriesAcute Tox. 3 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: DM4865170
ridadr: 2811
hs_code: 29349990
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1(b)
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