Basic information
- CAS
2279-16-5- Standard SMILES
CC(C)C(NC(=O)CCl)C(=O)O- InChIKey
LJRISAYPKJORFZ-UHFFFAOYSA-N- Molecular formula
- C7H12ClNO3
- Average molar mass
- 193.63 g/mol
- Monoisotopic mass
- 193.0505709
Names & identifiers
- Preferred name
- N-(chloroacetyl)-DL-valine
- IUPAC
- 2-[(2-chloroacetyl)amino]-3-methylbutanoic acid
- English name
- Chloroacetyl-DL-valine
- Molecular formula
- C7H12ClNO3
- Molecular weight
- 193.63
Names & synonyms
N-(Chloroacetyl)-DL-valineEINECS 223-827-0NSC 401063RefChem:828386223-827-04090-17-9N-Chloroacetyl-DL-valine2-(2-chloroacetamido)-3-methylbutanoic acidChloroacetyl-dl-valine2-[(2-chloroacetyl)amino]-3-methylbutanoic acidMFCD00062945N-(Chloroacetyl)valine #
Show more names
CLAC-DL-VAL-OHVanillin-13C1ACHLOROAC-DL-VAL-OHN-CHLOROACETYL-DL-VAL(±)-Chloroacetylvaline(±)-N-Chloroacetylvaline(±)-N-(Chloroacetyl)valineValine, N-(2-chloroacetyl)-
NSC97928Chloracetyl-D,L-valin2-[(2-chloroacetyl)amino]-3-methyl-butanoic acidSCHEMBL3497155DL-Valine, N-(chloroacetyl)-DTXSID301367486EAA09017NSC-97928
Database identifiers
- CAS
2279-16-5、4090-17-9- PubChem CID
- 101112
- DTXSID
DTXSID301367486- EC Number
- 223-827-0
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 130 °C · 130 °C
- Boiling point
- 394.4 · 394.4±27.0 °C(Predicted)
- Density
- 1.235 · 1.235±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- almost transparency in Methanol
- form
- powder to crystal
- pka
- 3.2 · 3.20±0.10(Predicted)
- color
- White to Almost white
- CAS DataBase Reference
- 4090 · 4090-17-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2924.29.9500
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Chemistry & industry
Suppliers22 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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