Basic information
- CAS
41424-11-7- Standard SMILES
CCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1- InChIKey
YUYXUPYNSOFWFV-UHFFFAOYSA-N- Molecular formula
- C19H21NO
- Average molar mass
- 279.4 g/mol
- Monoisotopic mass
- 279.16231429
Names & identifiers
- Preferred name
- (1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
- IUPAC
- 4-(4-hexoxyphenyl)benzonitrile
- English name
- 4'-(HEXYLOXY)-4-BIPHENYLCARBONITRILE
- Molecular formula
- C19H21NO
- Molecular weight
- 279.38
Names & synonyms
[1,1'-Biphenyl]-4-carbonitrile, 4'-(hexyloxy)-Liquid crystal 5494-Hexyloxycyanodiphenyl4-(4-Hexyloxyphenyl)benzonitrile4-Cyano-4'-hexoxybiphenylBRN 2216640EINECS 255-358-24'-(Hexyloxy)[1,1'-biphenyl]-4-carbonitrileDTXSID60683074'-(Hexyloxy)-(1,1'-biphenyl)-4-carbonitrile(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-4'-(Hexyloxy)(1,1'-biphenyl)-4-carbonitrile
Show more names
chb6OCBAKOS BAR-2144liquidcrystal549Hexoxybenzonitrile4-cyano-4-hexoxyphenyl4-CYANO-4'-HEXYLOXYBIPHENYL
4'-(HEXYLOXY)-[1,1'-BIPHENYL]-4-CARBONITRILERefChem:68063DTXCID2039910255-358-2YUYXUPYNSOFWFV-UHFFFAOYSA-N41424-11-74'-(Hexyloxy)-4-biphenylcarbonitrile4'-Hexyloxy-[1,1'-biphenyl]-4-carbonitrile
Database identifiers
- CAS
41424-11-7- PubChem CID
- 162465
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Melting point
- 56 · 56-58 °C(lit.)
- Boiling point
- 430.5 · 430.5±38.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- liquid crystal (nematic)
- color
- White to Almost white
- Water Solubility
- Slightly soluble in water.
- λmax
- 298 nm · 298nm(EtOH)(lit.)
- InChI
- 1S/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3
- InChIKey
- YUYXUPYNSOFWFV-UHFFFAOYSA-N
- SMILES
- CCCCCCOc1ccc(cc1)-c2ccc(cc2)C#N
- CAS DataBase Reference
- 41424 · 41424-11-7
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 1 · [1,1'-Biphenyl]-4-carbonitrile, 4'-(hexyloxy)-(41424-11-7)
Safety & regulation
GHS classification
GHS Classification
Warning
H312 (95%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (95%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (95%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 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 (95%)；Skin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；Acute Tox. 4 (95%)；STOT SE 3 (95%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DV1764200
- hs_code
- 29269090
- Toxicity
- LD50 oral in rat: > 10gm/kg
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
Chemistry & industry
Uses & manufacturing
General Manufacturing Information[1,1'-Biphenyl]-4-carbonitrile, 4'-(hexyloxy)-: ACTIVE
Applications
UsesUsed to synthesize pH responsive block copolymers, binary mixtures.
UsesIntermediates of Liquid Crystals
General DescriptionAlso known as 6OCBs,these liquid crystals (LCs) are responsive to small changes in temperature, shear, electric (or magnetic) fields, and the structure of solid surfaces with which they are in contact. In LCs exhibiting smectic phases, such as these, the molecules show a degree of translational order and tend to align themselves in layers.
Upstream & downstream products
Upstream raw materials
Suppliers79 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Hebei Maison Chemical Co.,Ltd.+86-008615511852758 · [email protected]
Related reactions
2 records
Compound notes
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